3-chloroaniline

C6H6ClN — CID 7932

IUPAC3-chloroaniline
SMILESNc1cccc(Cl)c1
InChIInChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKeyPNPCRKVUWYDDST-UHFFFAOYSA-N
MW127.57 g/mol
LogP1.92
Rot. Bonds

About 3-chloroaniline

3-chloroaniline (PubChem CID 7932) has the molecular formula C6H6ClN and a molecular weight of 127.57 g/mol. Its IUPAC name is 3-chloroaniline.

Molecular Properties

Compound Name3-chloroaniline
PubChem CID7932
Molecular FormulaC6H6ClN
Molecular Weight127.57 g/mol
Exact Mass127.02
IUPAC Name3-chloroaniline
SMILESNc1cccc(Cl)c1
InChIInChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKeyPNPCRKVUWYDDST-UHFFFAOYSA-N
XLogP1.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Aniline
CID 6115
3,4-Dichloroaniline
CID 7257
2-Chloroaniline
CID 7240
4-Chloroaniline
CID 7812
3,5-Dichloroaniline
CID 12281
2,5-Dichloroaniline
CID 7262
5-Chloro-2-methylaniline
CID 7260
Benzenamine hydrochloride (1:1)
CID 8870
2,3-Dichloroaniline
CID 11844
3-Chloro-4-methylaniline
CID 7255
2,4-Dichloroaniline
CID 11123
4-Chloro-M-phenylenediamine
CID 21209

Frequently Asked Questions

What is the IUPAC name of 3-chloroaniline?
The IUPAC name of 3-chloroaniline (CID 7932) is 3-chloroaniline.
What is the SMILES notation for 3-chloroaniline?
The canonical SMILES for 3-chloroaniline is Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloroaniline?
The InChIKey is PNPCRKVUWYDDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2.
What are the key properties of 3-chloroaniline?
3-chloroaniline has a molecular weight of 127.57 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline is sourced from PubChem (CID 7932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).