1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine

C10H10Cl2N2O3 — CID 91024245

IUPAC1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine
SMILESCONC(=CC[N+](=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2N2O3/c1-17-13-10(4-5-14(15)16)7-2-3-8(11)9(12)6-7/h2-4,6,13H,5H2,1H3
InChIKeyIPSWQXONZUJKFY-UHFFFAOYSA-N
MW277.11 g/mol
LogP2.76
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine

1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine (PubChem CID 91024245) has the molecular formula C10H10Cl2N2O3 and a molecular weight of 277.11 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine
PubChem CID91024245
Molecular FormulaC10H10Cl2N2O3
Molecular Weight277.11 g/mol
Exact Mass276.01
IUPAC Name1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine
SMILESCONC(=CC[N+](=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2N2O3/c1-17-13-10(4-5-14(15)16)7-2-3-8(11)9(12)6-7/h2-4,6,13H,5H2,1H3
InChIKeyIPSWQXONZUJKFY-UHFFFAOYSA-N
XLogP2.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-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

Benzene, 1,2-dichloro-4-(2-nitro-1-propenyl)-, (E)-
CID 5354235
1,2-dichloro-4-[(E)-2-nitrobut-1-enyl]benzene
CID 5355002
1,2-Dichloro-4-(2-nitroprop-1-enyl)benzene
CID 220744
Benzene,1,2-dichloro-4-(2-nitro-1-buten-1-YL)-
CID 229651
(Z)-1-(3-chlorophenyl)-2-nitroprop-1-en-1-amine
CID 10822457
N-(3,4-dichloro-benzyl)-O-methyl-hydroxylamine
CID 12147061
1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine
CID 19042144
1,2-Dichloro-4-(1-nitropropyl)benzene
CID 19743003
1,2-Dichloro-4-(1-nitrosoethyl)benzene
CID 54263206
1-(3,4-dichlorophenyl)-N-methoxyethenamine
CID 57063680
1-(3-chlorophenyl)-N-methoxyethenamine
CID 57106527
N-[1-(3,4-dichlorophenyl)ethenylamino]oxyacetamide
CID 57203187

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine (CID 91024245) is 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine is CONC(=CC[N+](=O)[O-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine?
The InChIKey is IPSWQXONZUJKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O3/c1-17-13-10(4-5-14(15)16)7-2-3-8(11)9(12)6-7/h2-4,6,13H,5H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine?
1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine has a molecular weight of 277.11 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine is sourced from PubChem (CID 91024245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).