4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal

C10H9ClN2O3 — CID 170482446

IUPAC4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
SMILESNc1c(C=CCC=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O3/c11-8-5-7(3-1-2-4-14)10(12)9(6-8)13(15)16/h1,3-6H,2,12H2
InChIKeyGETZEOZWBXMVAJ-UHFFFAOYSA-N
MW240.65 g/mol
LogP2.43
Rot. Bonds4

About 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal

4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal (PubChem CID 170482446) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal.

Molecular Properties

Compound Name4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
PubChem CID170482446
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC Name4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
SMILESNc1c(C=CCC=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O3/c11-8-5-7(3-1-2-4-14)10(12)9(6-8)13(15)16/h1,3-6H,2,12H2
InChIKeyGETZEOZWBXMVAJ-UHFFFAOYSA-N
XLogP2.43
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal 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

4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile
CID 169483962
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717
2-(4-chloro-2,6-dinitrophenyl)acetaldehyde
CID 24729323
2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
CID 170498041
4-(2-bromo-5-chlorophenyl)but-3-enal
CID 170482888
5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde
CID 170482087
2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
CID 170482531
4-chloro-2-(2-chloroethoxy)-6-nitroaniline
CID 11357167
3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
CID 169464149
2-(3-azidoprop-1-enyl)-4-methyl-6-nitroaniline
CID 169462309

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal?
The IUPAC name of 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal (CID 170482446) is 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal.
What is the SMILES notation for 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal?
The canonical SMILES for 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal is Nc1c(C=CCC=O)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal?
The InChIKey is GETZEOZWBXMVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c11-8-5-7(3-1-2-4-14)10(12)9(6-8)13(15)16/h1,3-6H,2,12H2.
What are the key properties of 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal?
4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal has a molecular weight of 240.65 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal is sourced from PubChem (CID 170482446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).