3-nitroaniline

C6H6N2O2 — CID 7423

IUPAC3-nitroaniline
SMILESNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
InChIKeyXJCVRTZCHMZPBD-UHFFFAOYSA-N
MW138.13 g/mol
LogP1.18
Rot. Bonds1

About 3-nitroaniline

3-nitroaniline (PubChem CID 7423) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 3-nitroaniline.

Molecular Properties

Compound Name3-nitroaniline
PubChem CID7423
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name3-nitroaniline
SMILESNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
InChIKeyXJCVRTZCHMZPBD-UHFFFAOYSA-N
XLogP1.18
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 51.18
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

Nitrobenzene
CID 7416
4-Nitroaniline
CID 7475
M-Phenylenediamine
CID 7935
1,3-Dinitrobenzene
CID 7452
N-Phenylhydroxylamine
CID 7518
2-Nitro-4-phenylenediamine
CID 4338370
4-Nitro-1,2-phenylenediamine
CID 5111791
1,4-Dinitrobenzene
CID 7492
2-Methyl-5-Nitroaniline
CID 7444
2,4-Dinitroaniline
CID 7321
2-Nitroaniline
CID 6946
Dinitrofluorobenzene
CID 6264

Frequently Asked Questions

What is the IUPAC name of 3-nitroaniline?
The IUPAC name of 3-nitroaniline (CID 7423) is 3-nitroaniline.
What is the SMILES notation for 3-nitroaniline?
The canonical SMILES for 3-nitroaniline is Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitroaniline?
The InChIKey is XJCVRTZCHMZPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2.
What are the key properties of 3-nitroaniline?
3-nitroaniline has a molecular weight of 138.13 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroaniline is sourced from PubChem (CID 7423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).