2-nitro-1-phenylethanimine

C8H8N2O2 — CID 54520017

IUPAC2-nitro-1-phenylethanimine
SMILES[H]/N=C(\C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H8N2O2/c9-8(6-10(11)12)7-4-2-1-3-5-7/h1-5,9H,6H2/b9-8+
InChIKeyYPDGZTHXXKJANN-CMDGGOBGSA-N
MW164.16 g/mol
LogP1.33
Rot. Bonds3

About 2-nitro-1-phenylethanimine

2-nitro-1-phenylethanimine (PubChem CID 54520017) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2-nitro-1-phenylethanimine.

Molecular Properties

Compound Name2-nitro-1-phenylethanimine
PubChem CID54520017
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name2-nitro-1-phenylethanimine
SMILES[H]/N=C(\C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H8N2O2/c9-8(6-10(11)12)7-4-2-1-3-5-7/h1-5,9H,6H2/b9-8+
InChIKeyYPDGZTHXXKJANN-CMDGGOBGSA-N
XLogP1.33
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-1-phenylethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-phenylethanimine
CID 13240605
(Z)-(2-nitro-1-phenylethylidene)hydrazine
CID 129410333
2-(2-imino-2-phenylethyl)benzoic acid
CID 91037866
4-(2-imino-2-phenylethoxy)benzoic acid
CID 91226925
(Z)-6-imino-6-phenyl-4-(propan-2-ylamino)hex-3-en-2-one
CID 10444787
2-nitro-N'-phenylethanimidamide
CID 91150003
(4-imino-4-phenylbutan-2-yl) formate
CID 174425924
sodium;benzoic acid;nitrate
CID 157126281
1-phenyl-2-prop-2-enylsulfanylethanimine
CID 10655350
1-nitro-2-phenylethene-1,2-diol
CID 139815015
2-(2-nitrophenyl)ethanimidamide;hydrochloride
CID 172682235
N,N-dibenzyl-2-nitroacetamide
CID 108814407

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-phenylethanimine?
The IUPAC name of 2-nitro-1-phenylethanimine (CID 54520017) is 2-nitro-1-phenylethanimine.
What is the SMILES notation for 2-nitro-1-phenylethanimine?
The canonical SMILES for 2-nitro-1-phenylethanimine is [H]/N=C(\C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-nitro-1-phenylethanimine?
The InChIKey is YPDGZTHXXKJANN-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H8N2O2/c9-8(6-10(11)12)7-4-2-1-3-5-7/h1-5,9H,6H2/b9-8+.
What are the key properties of 2-nitro-1-phenylethanimine?
2-nitro-1-phenylethanimine has a molecular weight of 164.16 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-phenylethanimine is sourced from PubChem (CID 54520017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).