N-[(2-nitrophenyl)methyl]prop-2-en-1-amine

C10H12N2O2 — CID 15193386

IUPACN-[(2-nitrophenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O2/c1-2-7-11-8-9-5-3-4-6-10(9)12(13)14/h2-6,11H,1,7-8H2
InChIKeyWTCGVKQKFHRBIF-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.87
Rot. Bonds5

About N-[(2-nitrophenyl)methyl]prop-2-en-1-amine

N-[(2-nitrophenyl)methyl]prop-2-en-1-amine (PubChem CID 15193386) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]prop-2-en-1-amine
PubChem CID15193386
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC NameN-[(2-nitrophenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O2/c1-2-7-11-8-9-5-3-4-6-10(9)12(13)14/h2-6,11H,1,7-8H2
InChIKeyWTCGVKQKFHRBIF-UHFFFAOYSA-N
XLogP1.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-nitrophenyl)methyl]prop-2-en-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2-nitrophenyl)methyl]prop-2-en-1-amine (CID 15193386) is N-[(2-nitrophenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]prop-2-en-1-amine is C=CCNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-nitrophenyl)methyl]prop-2-en-1-amine?
The InChIKey is WTCGVKQKFHRBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-2-7-11-8-9-5-3-4-6-10(9)12(13)14/h2-6,11H,1,7-8H2.
What are the key properties of N-[(2-nitrophenyl)methyl]prop-2-en-1-amine?
N-[(2-nitrophenyl)methyl]prop-2-en-1-amine has a molecular weight of 192.22 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 15193386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).