1-(2-nitrophenyl)but-1-en-1-amine

C10H12N2O2 — CID 174514622

IUPAC1-(2-nitrophenyl)but-1-en-1-amine
SMILESCCC=C(N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O2/c1-2-5-9(11)8-6-3-4-7-10(8)12(13)14/h3-7H,2,11H2,1H3
InChIKeyROXJYAPUZFPWTK-UHFFFAOYSA-N
MW192.22 g/mol
LogP2.30
Rot. Bonds3

About 1-(2-nitrophenyl)but-1-en-1-amine

1-(2-nitrophenyl)but-1-en-1-amine (PubChem CID 174514622) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 1-(2-nitrophenyl)but-1-en-1-amine.

Molecular Properties

Compound Name1-(2-nitrophenyl)but-1-en-1-amine
PubChem CID174514622
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name1-(2-nitrophenyl)but-1-en-1-amine
SMILESCCC=C(N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O2/c1-2-5-9(11)8-6-3-4-7-10(8)12(13)14/h3-7H,2,11H2,1H3
InChIKeyROXJYAPUZFPWTK-UHFFFAOYSA-N
XLogP2.30
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-nitrophenyl)but-1-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

Related Compounds

2-nitro-N'-propylbenzenecarboximidamide
CID 63181586
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618
3-(2-nitrophenyl)hex-2-enal
CID 146503295
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
benzene;2-nitrobenzoic acid
CID 19891435
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)but-1-en-1-amine?
The IUPAC name of 1-(2-nitrophenyl)but-1-en-1-amine (CID 174514622) is 1-(2-nitrophenyl)but-1-en-1-amine.
What is the SMILES notation for 1-(2-nitrophenyl)but-1-en-1-amine?
The canonical SMILES for 1-(2-nitrophenyl)but-1-en-1-amine is CCC=C(N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)but-1-en-1-amine?
The InChIKey is ROXJYAPUZFPWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-2-5-9(11)8-6-3-4-7-10(8)12(13)14/h3-7H,2,11H2,1H3.
What are the key properties of 1-(2-nitrophenyl)but-1-en-1-amine?
1-(2-nitrophenyl)but-1-en-1-amine has a molecular weight of 192.22 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)but-1-en-1-amine is sourced from PubChem (CID 174514622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).