1-methyl-3-nitrobenzene chloride

C7H7ClNO2- — CID 20509973

IUPAC1-methyl-3-nitrobenzene chloride
SMILESCc1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C7H7NO2.ClH/c1-6-3-2-4-7(5-6)8(9)10;/h2-5H,1H3;1H/p-1
InChIKeySVWKMSJXFNBHOC-UHFFFAOYSA-M
MW172.59 g/mol
LogP-1.09
Rot. Bonds1

About 1-methyl-3-nitrobenzene chloride

1-methyl-3-nitrobenzene chloride (PubChem CID 20509973) has the molecular formula C7H7ClNO2- and a molecular weight of 172.59 g/mol. Its IUPAC name is 1-methyl-3-nitrobenzene chloride.

Molecular Properties

Compound Name1-methyl-3-nitrobenzene chloride
PubChem CID20509973
Molecular FormulaC7H7ClNO2-
Molecular Weight172.59 g/mol
Exact Mass172.02
IUPAC Name1-methyl-3-nitrobenzene chloride
SMILESCc1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C7H7NO2.ClH/c1-6-3-2-4-7(5-6)8(9)10;/h2-5H,1H3;1H/p-1
InChIKeySVWKMSJXFNBHOC-UHFFFAOYSA-M
XLogP-1.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-methyl-3-nitrobenzene
CID 7422
azane;1-methyl-3-nitrobenzene
CID 174504430
1,3-dinitrobenzene;3-methylaniline
CID 158923372
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
(3-methylphenyl)-nitroimino-oxidoazanium
CID 177370701
1,3-dinitrobenzene;N-(3-methylphenyl)formamide
CID 174339659
nitric acid;1,3-xylene
CID 172865118
1-(3-methylphenyl)-1-(3-nitrophenyl)urea
CID 175036473
(3-nitrophenyl)phosphanium chloride
CID 159996468
1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide
CID 174838566
1,3-dimethyl-5-(3-nitrophenyl)tellanylbenzene
CID 11360219
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitrobenzene chloride?
The IUPAC name of 1-methyl-3-nitrobenzene chloride (CID 20509973) is 1-methyl-3-nitrobenzene chloride.
What is the SMILES notation for 1-methyl-3-nitrobenzene chloride?
The canonical SMILES for 1-methyl-3-nitrobenzene chloride is Cc1cccc([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of 1-methyl-3-nitrobenzene chloride?
The InChIKey is SVWKMSJXFNBHOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO2.ClH/c1-6-3-2-4-7(5-6)8(9)10;/h2-5H,1H3;1H/p-1.
What are the key properties of 1-methyl-3-nitrobenzene chloride?
1-methyl-3-nitrobenzene chloride has a molecular weight of 172.59 g/mol, XLogP of -1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitrobenzene chloride is sourced from PubChem (CID 20509973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).