2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride

C10H5ClN2O5 — CID 76532835

IUPAC2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
SMILESN#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Cl
InChIInChI=1S/C10H5ClN2O5/c11-10(16)6(4-12)1-5-2-7(13(17)18)9(15)8(14)3-5/h1-3,14-15H
InChIKeyBGQFUNSSOQVJFL-UHFFFAOYSA-N
MW268.61 g/mol
LogP1.68
Rot. Bonds3

About 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride

2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride (PubChem CID 76532835) has the molecular formula C10H5ClN2O5 and a molecular weight of 268.61 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
PubChem CID76532835
Molecular FormulaC10H5ClN2O5
Molecular Weight268.61 g/mol
Exact Mass267.99
IUPAC Name2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
SMILESN#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Cl
InChIInChI=1S/C10H5ClN2O5/c11-10(16)6(4-12)1-5-2-7(13(17)18)9(15)8(14)3-5/h1-3,14-15H
InChIKeyBGQFUNSSOQVJFL-UHFFFAOYSA-N
XLogP1.68
TPSA124.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.61
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 54424215
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile
CID 162168737
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine
CID 25002353
4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate;(Z)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;molecular iodine;triiodide
CID 160570672
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-hydroxypyridin-1-ium-4-yl)prop-2-enenitrile
CID 145215170
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 92912429
acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide
CID 143608893
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
CID 143526344
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride?
The IUPAC name of 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride (CID 76532835) is 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride.
What is the SMILES notation for 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride?
The canonical SMILES for 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride is N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Cl.
What is the InChIKey of 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride?
The InChIKey is BGQFUNSSOQVJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O5/c11-10(16)6(4-12)1-5-2-7(13(17)18)9(15)8(14)3-5/h1-3,14-15H.
What are the key properties of 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride?
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride has a molecular weight of 268.61 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride is sourced from PubChem (CID 76532835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).