1-chloro-3-fluoro-2-methyl-4-nitrobenzene

C7H5ClFNO2 — CID 54074226

IUPAC1-chloro-3-fluoro-2-methyl-4-nitrobenzene
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C7H5ClFNO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
InChIKeyYZEOGZJLGSHSQW-UHFFFAOYSA-N
MW189.57 g/mol
LogP2.70
Rot. Bonds1

About 1-chloro-3-fluoro-2-methyl-4-nitrobenzene

1-chloro-3-fluoro-2-methyl-4-nitrobenzene (PubChem CID 54074226) has the molecular formula C7H5ClFNO2 and a molecular weight of 189.57 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-methyl-4-nitrobenzene
PubChem CID54074226
Molecular FormulaC7H5ClFNO2
Molecular Weight189.57 g/mol
Exact Mass189.00
IUPAC Name1-chloro-3-fluoro-2-methyl-4-nitrobenzene
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C7H5ClFNO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
InChIKeyYZEOGZJLGSHSQW-UHFFFAOYSA-N
XLogP2.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.57
LogP ≤ 52.70
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 1-chloro-3-fluoro-2-methyl-4-nitrobenzene?
The IUPAC name of 1-chloro-3-fluoro-2-methyl-4-nitrobenzene (CID 54074226) is 1-chloro-3-fluoro-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-chloro-3-fluoro-2-methyl-4-nitrobenzene is Cc1c(Cl)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-chloro-3-fluoro-2-methyl-4-nitrobenzene?
The InChIKey is YZEOGZJLGSHSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3.
What are the key properties of 1-chloro-3-fluoro-2-methyl-4-nitrobenzene?
1-chloro-3-fluoro-2-methyl-4-nitrobenzene has a molecular weight of 189.57 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-methyl-4-nitrobenzene is sourced from PubChem (CID 54074226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).