4-nitroaniline

C6H6N2O2 — CID 7475

IUPAC4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKeyTYMLOMAKGOJONV-UHFFFAOYSA-N
MW138.13 g/mol
LogP1.18
Rot. Bonds1

About 4-nitroaniline

4-nitroaniline (PubChem CID 7475) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 4-nitroaniline.

Molecular Properties

Compound Name4-nitroaniline
PubChem CID7475
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKeyTYMLOMAKGOJONV-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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

P-Phenylenediamine
CID 7814
Nitrobenzene
CID 7416
1,3-Dinitrobenzene
CID 7452
N-Phenylhydroxylamine
CID 7518
2-Chloro-4-nitroaniline
CID 8492
1,2-Dinitrobenzene
CID 10707
2-Nitro-4-phenylenediamine
CID 4338370
4-Nitro-1,2-phenylenediamine
CID 5111791
3-Nitroaniline
CID 7423
1,4-Dinitrobenzene
CID 7492
2,4-Dinitroaniline
CID 7321
2-Nitroaniline
CID 6946

Frequently Asked Questions

What is the IUPAC name of 4-nitroaniline?
The IUPAC name of 4-nitroaniline (CID 7475) is 4-nitroaniline.
What is the SMILES notation for 4-nitroaniline?
The canonical SMILES for 4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitroaniline?
The InChIKey is TYMLOMAKGOJONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2.
What are the key properties of 4-nitroaniline?
4-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 4-nitroaniline is sourced from PubChem (CID 7475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).