aniline

C6H7N — CID 6115

IUPACaniline
SMILESNc1ccccc1
InChIInChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChIKeyPAYRUJLWNCNPSJ-UHFFFAOYSA-N
MW93.13 g/mol
LogP1.27
Rot. Bonds

About aniline

aniline (PubChem CID 6115) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is aniline.

Molecular Properties

Compound Nameaniline
PubChem CID6115
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC Nameaniline
SMILESNc1ccccc1
InChIInChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChIKeyPAYRUJLWNCNPSJ-UHFFFAOYSA-N
XLogP1.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 51.27
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

O-Toluidine
CID 7242
P-Phenylenediamine
CID 7814
Phenylhydrazine
CID 7516
Arsanilic Acid
CID 7389
Phenyl Isothiocyanate
CID 7673
p-Toluidine
CID 7813
M-Phenylenediamine
CID 7935
2-Chloroaniline
CID 7240
4-Chloroaniline
CID 7812
4-Aminoazobenzene
CID 6051
N-Phenylhydroxylamine
CID 7518
3-Chloroaniline
CID 7932

Frequently Asked Questions

What is the IUPAC name of aniline?
The IUPAC name of aniline (CID 6115) is aniline.
What is the SMILES notation for aniline?
The canonical SMILES for aniline is Nc1ccccc1.
What is the InChIKey of aniline?
The InChIKey is PAYRUJLWNCNPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2.
What are the key properties of aniline?
aniline has a molecular weight of 93.13 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline is sourced from PubChem (CID 6115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).