4-chloro-1-methyl-2-nitrobenzene

C7H6ClNO2 — CID 6975

IUPAC4-chloro-1-methyl-2-nitrobenzene
SMILESCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
InChIKeySQFLFRQWPBEDHM-UHFFFAOYSA-N
MW171.58 g/mol
LogP2.56
Rot. Bonds1

About 4-chloro-1-methyl-2-nitrobenzene

4-chloro-1-methyl-2-nitrobenzene (PubChem CID 6975) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-nitrobenzene.

Molecular Properties

Compound Name4-chloro-1-methyl-2-nitrobenzene
PubChem CID6975
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name4-chloro-1-methyl-2-nitrobenzene
SMILESCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
InChIKeySQFLFRQWPBEDHM-UHFFFAOYSA-N
XLogP2.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-2-nitrobenzene?
The IUPAC name of 4-chloro-1-methyl-2-nitrobenzene (CID 6975) is 4-chloro-1-methyl-2-nitrobenzene.
What is the SMILES notation for 4-chloro-1-methyl-2-nitrobenzene?
The canonical SMILES for 4-chloro-1-methyl-2-nitrobenzene is Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-methyl-2-nitrobenzene?
The InChIKey is SQFLFRQWPBEDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3.
What are the key properties of 4-chloro-1-methyl-2-nitrobenzene?
4-chloro-1-methyl-2-nitrobenzene has a molecular weight of 171.58 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2-nitrobenzene is sourced from PubChem (CID 6975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).