(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide

C10H6N2O3 — CID 20510489

IUPAC(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
SMILESN#CC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H6N2O3/c11-7-10(13)6-3-8-1-4-9(5-2-8)12(14)15/h1-6H/b6-3+
InChIKeyACLLGOLZOAFARG-ZZXKWVIFSA-N
MW202.17 g/mol
LogP1.70
Rot. Bonds3

About (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide

(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide (PubChem CID 20510489) has the molecular formula C10H6N2O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
PubChem CID20510489
Molecular FormulaC10H6N2O3
Molecular Weight202.17 g/mol
Exact Mass202.04
IUPAC Name(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
SMILESN#CC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H6N2O3/c11-7-10(13)6-3-8-1-4-9(5-2-8)12(14)15/h1-6H/b6-3+
InChIKeyACLLGOLZOAFARG-ZZXKWVIFSA-N
XLogP1.70
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide 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

(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one
CID 14007342
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide?
The IUPAC name of (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide (CID 20510489) is (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide?
The canonical SMILES for (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide is N#CC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide?
The InChIKey is ACLLGOLZOAFARG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H6N2O3/c11-7-10(13)6-3-8-1-4-9(5-2-8)12(14)15/h1-6H/b6-3+.
What are the key properties of (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide?
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide has a molecular weight of 202.17 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)prop-2-enoyl cyanide is sourced from PubChem (CID 20510489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).