4-chloro-3-nitroaniline

C6H5ClN2O2 — CID 12477

IUPAC4-chloro-3-nitroaniline
SMILESNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
InChIKeyFOHHWGVAOVDVLP-UHFFFAOYSA-N
MW172.57 g/mol
LogP1.83
Rot. Bonds1

About 4-chloro-3-nitroaniline

4-chloro-3-nitroaniline (PubChem CID 12477) has the molecular formula C6H5ClN2O2 and a molecular weight of 172.57 g/mol. Its IUPAC name is 4-chloro-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-3-nitroaniline
PubChem CID12477
Molecular FormulaC6H5ClN2O2
Molecular Weight172.57 g/mol
Exact Mass172.00
IUPAC Name4-chloro-3-nitroaniline
SMILESNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
InChIKeyFOHHWGVAOVDVLP-UHFFFAOYSA-N
XLogP1.83
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-4-nitrobenzene
CID 7474
1-Chloro-2,4-Dinitrobenzene
CID 6
2,6-Dichloro-4-nitroaniline
CID 7430
1-Chloro-2-nitrobenzene
CID 6945
2-Chloro-4-nitroaniline
CID 8492
3-Nitroaniline
CID 7423
Picryl Chloride
CID 6953
4-Chloro-2-nitroaniline
CID 6979
1-Chloro-3-nitrobenzene
CID 8489
4-Chloro-M-phenylenediamine
CID 21209
1-Chloro-2,6-dinitrobenzene
CID 11814
2,4-Dichloronitrobenzene
CID 11899

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitroaniline?
The IUPAC name of 4-chloro-3-nitroaniline (CID 12477) is 4-chloro-3-nitroaniline.
What is the SMILES notation for 4-chloro-3-nitroaniline?
The canonical SMILES for 4-chloro-3-nitroaniline is Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitroaniline?
The InChIKey is FOHHWGVAOVDVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2.
What are the key properties of 4-chloro-3-nitroaniline?
4-chloro-3-nitroaniline has a molecular weight of 172.57 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitroaniline is sourced from PubChem (CID 12477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).