1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene

C17H12ClNO3 — CID 156716095

IUPAC1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene
SMILESCc1ccccc1Oc1cc([N+](=O)[O-])c2ccccc2c1Cl
InChIInChI=1S/C17H12ClNO3/c1-11-6-2-5-9-15(11)22-16-10-14(19(20)21)12-7-3-4-8-13(12)17(16)18/h2-10H,1H3
InChIKeyCGJBKKXTEHAJQT-UHFFFAOYSA-N
MW313.74 g/mol
LogP5.50
Rot. Bonds3

About 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene

1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene (PubChem CID 156716095) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene.

Molecular Properties

Compound Name1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene
PubChem CID156716095
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene
SMILESCc1ccccc1Oc1cc([N+](=O)[O-])c2ccccc2c1Cl
InChIInChI=1S/C17H12ClNO3/c1-11-6-2-5-9-15(11)22-16-10-14(19(20)21)12-7-3-4-8-13(12)17(16)18/h2-10H,1H3
InChIKeyCGJBKKXTEHAJQT-UHFFFAOYSA-N
XLogP5.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.74
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-2-(2-nitrophenoxy)benzene
CID 90780994
1,2-dichloro-4-nitronaphthalene
CID 154116604
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
1-bromo-2-methyl-4-nitronaphthalene
CID 121218286
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
N'-hydroxy-4-(2-methylphenoxy)-3-nitrobenzenecarboximidamide
CID 76935049
ethane;1-methyl-2-(2-methylphenoxy)benzene
CID 90755051
2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid
CID 101264941
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene?
The IUPAC name of 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene (CID 156716095) is 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene.
What is the SMILES notation for 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene?
The canonical SMILES for 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene is Cc1ccccc1Oc1cc([N+](=O)[O-])c2ccccc2c1Cl.
What is the InChIKey of 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene?
The InChIKey is CGJBKKXTEHAJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-11-6-2-5-9-15(11)22-16-10-14(19(20)21)12-7-3-4-8-13(12)17(16)18/h2-10H,1H3.
What are the key properties of 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene?
1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene has a molecular weight of 313.74 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene is sourced from PubChem (CID 156716095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).