chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane

C59H49Cl9F4N8O8 — CID 159696004

IUPACchloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCl.CCl.C[N+](=O)[O-].Clc1ccc(Cl)cc1.Clc1ccccn1.N#Cc1cccnc1Cl.O=[N+]([O-])c1cc(Cl)ccc1Cl.O=[N+]([O-])c1ccccc1Cl.O=[N+]([O-])c1ccccc1F.c1ccc2ccccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C10H8.C9H7N.C6H3Cl2NO2.C6H4Cl2.C6H3ClN2.C6H4ClNO2.C6H4FNO2.C5H4ClN.C2H3F3.2CH3Cl.CH3NO2/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;7-4-1-2-5(8)6(3-4)9(10)11;7-5-1-2-6(8)4-3-5;7-6-5(4-8)2-1-3-9-6;2*7-5-3-1-2-4-6(5)8(9)10;6-5-3-1-2-4-7-5;1-2(3,4)5;2*1-2;1-2(3)4/h1-8H;1-7H;1-3H;1-4H;1-3H;2*1-4H;1-4H;1H3;2*1H3;1H3
InChIKeyMXAAHCOZYUKTBZ-UHFFFAOYSA-N
MW1393.16 g/mol
LogP21.46
Rot. Bonds3

About chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane

chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane (PubChem CID 159696004) has the molecular formula C59H49Cl9F4N8O8 and a molecular weight of 1393.16 g/mol. Its IUPAC name is chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane.

Molecular Properties

Compound Namechloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane
PubChem CID159696004
Molecular FormulaC59H49Cl9F4N8O8
Molecular Weight1393.16 g/mol
Exact Mass1388.08
IUPAC Namechloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCl.CCl.C[N+](=O)[O-].Clc1ccc(Cl)cc1.Clc1ccccn1.N#Cc1cccnc1Cl.O=[N+]([O-])c1cc(Cl)ccc1Cl.O=[N+]([O-])c1ccccc1Cl.O=[N+]([O-])c1ccccc1F.c1ccc2ccccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C10H8.C9H7N.C6H3Cl2NO2.C6H4Cl2.C6H3ClN2.C6H4ClNO2.C6H4FNO2.C5H4ClN.C2H3F3.2CH3Cl.CH3NO2/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;7-4-1-2-5(8)6(3-4)9(10)11;7-5-1-2-6(8)4-3-5;7-6-5(4-8)2-1-3-9-6;2*7-5-3-1-2-4-6(5)8(9)10;6-5-3-1-2-4-7-5;1-2(3,4)5;2*1-2;1-2(3)4/h1-8H;1-7H;1-3H;1-4H;1-3H;2*1-4H;1-4H;1H3;2*1H3;1H3
InChIKeyMXAAHCOZYUKTBZ-UHFFFAOYSA-N
XLogP21.46
TPSA235.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.16
LogP ≤ 521.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane?
The IUPAC name of chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane (CID 159696004) is chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane.
What is the SMILES notation for chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane?
The canonical SMILES for chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane is CC(F)(F)F.CCl.CCl.C[N+](=O)[O-].Clc1ccc(Cl)cc1.Clc1ccccn1.N#Cc1cccnc1Cl.O=[N+]([O-])c1cc(Cl)ccc1Cl.O=[N+]([O-])c1ccccc1Cl.O=[N+]([O-])c1ccccc1F.c1ccc2ccccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane?
The InChIKey is MXAAHCOZYUKTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H7N.C6H3Cl2NO2.C6H4Cl2.C6H3ClN2.C6H4ClNO2.C6H4FNO2.C5H4ClN.C2H3F3.2CH3Cl.CH3NO2/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;7-4-1-2-5(8)6(3-4)9(10)11;7-5-1-2-6(8)4-3-5;7-6-5(4-8)2-1-3-9-6;2*7-5-3-1-2-4-6(5)8(9)10;6-5-3-1-2-4-7-5;1-2(3,4)5;2*1-2;1-2(3)4/h1-8H;1-7H;1-3H;1-4H;1-3H;2*1-4H;1-4H;1H3;2*1H3;1H3.
What are the key properties of chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane?
chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane has a molecular weight of 1393.16 g/mol, XLogP of 21.46, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;1-chloro-2-nitrobenzene;2-chloropyridine;2-chloropyridine-3-carbonitrile;1,4-dichlorobenzene;1,4-dichloro-2-nitrobenzene;1-fluoro-2-nitrobenzene;naphthalene;nitromethane;quinoline;1,1,1-trifluoroethane is sourced from PubChem (CID 159696004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).