1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene

C7H4Cl2FNO2 — CID 175351754

IUPAC1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
SMILESCc1cc(Cl)c(Cl)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H4Cl2FNO2/c1-3-2-4(8)5(9)7(6(3)10)11(12)13/h2H,1H3
InChIKeyBOLDMJKSWITNFR-UHFFFAOYSA-N
MW224.02 g/mol
LogP3.35
Rot. Bonds1

About 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene

1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene (PubChem CID 175351754) has the molecular formula C7H4Cl2FNO2 and a molecular weight of 224.02 g/mol. Its IUPAC name is 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
PubChem CID175351754
Molecular FormulaC7H4Cl2FNO2
Molecular Weight224.02 g/mol
Exact Mass222.96
IUPAC Name1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
SMILESCc1cc(Cl)c(Cl)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H4Cl2FNO2/c1-3-2-4(8)5(9)7(6(3)10)11(12)13/h2H,1H3
InChIKeyBOLDMJKSWITNFR-UHFFFAOYSA-N
XLogP3.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.02
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
CID 118841547
1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
3,4,6-trichloro-2-nitroaniline
CID 3397577
N,N,3-trifluoro-4-methyl-2,6-dinitroaniline
CID 23223533
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene?
The IUPAC name of 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene (CID 175351754) is 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene.
What is the SMILES notation for 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene?
The canonical SMILES for 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene is Cc1cc(Cl)c(Cl)c([N+](=O)[O-])c1F.
What is the InChIKey of 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene?
The InChIKey is BOLDMJKSWITNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2FNO2/c1-3-2-4(8)5(9)7(6(3)10)11(12)13/h2H,1H3.
What are the key properties of 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene?
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene has a molecular weight of 224.02 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene is sourced from PubChem (CID 175351754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).