2-chloro-1-methyl-4-nitrobenzene

C7H6ClNO2 — CID 8491

IUPAC2-chloro-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChIKeyLLYXJBROWQDVMI-UHFFFAOYSA-N
MW171.58 g/mol
LogP2.56
Rot. Bonds1

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

2-chloro-1-methyl-4-nitrobenzene (PubChem CID 8491) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-nitrobenzene
PubChem CID8491
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name2-chloro-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChIKeyLLYXJBROWQDVMI-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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Related Compounds

4-Nitrotoluene
CID 7473
3-Chloro-4-methylaniline
CID 7255
1-Chloro-3-nitrobenzene
CID 8489
4-Nitrobenzyl chloride
CID 7482
2-Chloro-6-nitrotoluene
CID 6740
3-Chloro-4-methylaniline hydrochloride
CID 62651
Benzene, 1-chloro-2-methyl-4-nitro-
CID 83315
Benzene, 4-chloro-1-methyl-2-nitro-
CID 6975
4-Chloro-3-nitrotoluene
CID 6976
2-Chloro-5-nitrobenzotrifluoride
CID 61213
2-Chloro-3-nitrotoluene
CID 77591
1,3-Dichloro-2-methyl-5-nitrobenzene
CID 251670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-nitrobenzene?
The IUPAC name of 2-chloro-1-methyl-4-nitrobenzene (CID 8491) is 2-chloro-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-nitrobenzene?
The InChIKey is LLYXJBROWQDVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3.
What are the key properties of 2-chloro-1-methyl-4-nitrobenzene?
2-chloro-1-methyl-4-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 2-chloro-1-methyl-4-nitrobenzene is sourced from PubChem (CID 8491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).