2-nitroaniline

C6H6N2O2 — CID 6946

IUPAC2-nitroaniline
SMILESNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
InChIKeyDPJCXCZTLWNFOH-UHFFFAOYSA-N
MW138.13 g/mol
LogP1.18
Rot. Bonds1

About 2-nitroaniline

2-nitroaniline (PubChem CID 6946) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 2-nitroaniline.

Molecular Properties

Compound Name2-nitroaniline
PubChem CID6946
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name2-nitroaniline
SMILESNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
InChIKeyDPJCXCZTLWNFOH-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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Frequently Asked Questions

What is the IUPAC name of 2-nitroaniline?
The IUPAC name of 2-nitroaniline (CID 6946) is 2-nitroaniline.
What is the SMILES notation for 2-nitroaniline?
The canonical SMILES for 2-nitroaniline is Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitroaniline?
The InChIKey is DPJCXCZTLWNFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2.
What are the key properties of 2-nitroaniline?
2-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 2-nitroaniline is sourced from PubChem (CID 6946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).