2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane

C25H25Cl6N5O8 — CID 159730702

IUPAC2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane
SMILESC.C.C.C.N#Cc1c(Cl)ccc([N+](=O)[O-])c1Cl.O=Cc1c(Cl)ccc([N+](=O)[O-])c1Cl.O=[N+]([O-])c1ccc(Cl)c(C=NO)c1Cl
InChIInChI=1S/C7H4Cl2N2O3.C7H2Cl2N2O2.C7H3Cl2NO3.4CH4/c8-5-1-2-6(11(13)14)7(9)4(5)3-10-12;8-5-1-2-6(11(12)13)7(9)4(5)3-10;8-5-1-2-6(10(12)13)7(9)4(5)3-11;;;;/h1-3,12H;1-2H;1-3H;4*1H4
InChIKeyNBEVOZYCBBLGOO-UHFFFAOYSA-N
MW736.22 g/mol
LogP10.74
Rot. Bonds5

About 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane

2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane (PubChem CID 159730702) has the molecular formula C25H25Cl6N5O8 and a molecular weight of 736.22 g/mol. Its IUPAC name is 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane.

Molecular Properties

Compound Name2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane
PubChem CID159730702
Molecular FormulaC25H25Cl6N5O8
Molecular Weight736.22 g/mol
Exact Mass732.98
IUPAC Name2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane
SMILESC.C.C.C.N#Cc1c(Cl)ccc([N+](=O)[O-])c1Cl.O=Cc1c(Cl)ccc([N+](=O)[O-])c1Cl.O=[N+]([O-])c1ccc(Cl)c(C=NO)c1Cl
InChIInChI=1S/C7H4Cl2N2O3.C7H2Cl2N2O2.C7H3Cl2NO3.4CH4/c8-5-1-2-6(11(13)14)7(9)4(5)3-10-12;8-5-1-2-6(11(12)13)7(9)4(5)3-10;8-5-1-2-6(10(12)13)7(9)4(5)3-11;;;;/h1-3,12H;1-2H;1-3H;4*1H4
InChIKeyNBEVOZYCBBLGOO-UHFFFAOYSA-N
XLogP10.74
TPSA202.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.22
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-7-nitro-1H-indazol-3-amine;2,6-dichlorobenzaldehyde;2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;hydrazine;hydroxylamine;hydrate;hydrochloride
CID 167636763
3-chloro-6-nitrophthalaldehyde
CID 171006758
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
CID 131611730
6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
N-[(2,3,6-trichlorophenyl)methylidene]hydroxylamine
CID 73410829
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
6-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131489420
6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile
CID 171018902
(NZ)-N-[(3-chloro-4-nitrophenyl)methylidene]hydroxylamine
CID 91620003
3-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane?
The IUPAC name of 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane (CID 159730702) is 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane.
What is the SMILES notation for 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane?
The canonical SMILES for 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane is C.C.C.C.N#Cc1c(Cl)ccc([N+](=O)[O-])c1Cl.O=Cc1c(Cl)ccc([N+](=O)[O-])c1Cl.O=[N+]([O-])c1ccc(Cl)c(C=NO)c1Cl.
What is the InChIKey of 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane?
The InChIKey is NBEVOZYCBBLGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N2O3.C7H2Cl2N2O2.C7H3Cl2NO3.4CH4/c8-5-1-2-6(11(13)14)7(9)4(5)3-10-12;8-5-1-2-6(11(12)13)7(9)4(5)3-10;8-5-1-2-6(10(12)13)7(9)4(5)3-11;;;;/h1-3,12H;1-2H;1-3H;4*1H4.
What are the key properties of 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane?
2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane has a molecular weight of 736.22 g/mol, XLogP of 10.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane is sourced from PubChem (CID 159730702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).