1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine

C9H9ClN2O2 — CID 130043369

IUPAC1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine
SMILESC=CC(N)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H9ClN2O2/c1-2-9(11)7-4-3-6(12(13)14)5-8(7)10/h2-5,9H,1,11H2
InChIKeyZLDOTXHBTFYPEA-UHFFFAOYSA-N
MW212.64 g/mol
LogP2.43
Rot. Bonds3

About 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine

1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine (PubChem CID 130043369) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine
PubChem CID130043369
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine
SMILESC=CC(N)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H9ClN2O2/c1-2-9(11)7-4-3-6(12(13)14)5-8(7)10/h2-5,9H,1,11H2
InChIKeyZLDOTXHBTFYPEA-UHFFFAOYSA-N
XLogP2.43
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
2-chloro-1-(dimethoxymethyl)-4-nitrobenzene
CID 163821050
1-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 157321447
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-amine
CID 63196953
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
CID 63202945
N,2-dichloro-4-nitroaniline
CID 57242965
3-(2-chloro-4-nitrophenyl)pentan-2-ol
CID 55162265
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
1-(2-chloro-4-nitrophenyl)pentan-2-amine
CID 63196335

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine (CID 130043369) is 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine is C=CC(N)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine?
The InChIKey is ZLDOTXHBTFYPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-2-9(11)7-4-3-6(12(13)14)5-8(7)10/h2-5,9H,1,11H2.
What are the key properties of 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine?
1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine has a molecular weight of 212.64 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine is sourced from PubChem (CID 130043369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).