(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile

C16H12N2O5S — CID 47046405

IUPAC(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)C(=O)c2sccc2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12N2O5S/c1-9-3-4-24-16(9)14(19)11(8-17)5-10-6-12(18(21)22)15(20)13(7-10)23-2/h3-7,20H,1-2H3/b11-5-
InChIKeyJZQALOZUXMCQSW-WZUFQYTHSA-N
MW344.35 g/mol
LogP3.47
Rot. Bonds5

About (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile

(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 47046405) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
PubChem CID47046405
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)C(=O)c2sccc2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12N2O5S/c1-9-3-4-24-16(9)14(19)11(8-17)5-10-6-12(18(21)22)15(20)13(7-10)23-2/h3-7,20H,1-2H3/b11-5-
InChIKeyJZQALOZUXMCQSW-WZUFQYTHSA-N
XLogP3.47
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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'}

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Related Compounds

(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 92912429
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 19177595
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 3407196
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 86261470
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822231
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136781803

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (CID 47046405) is (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)C(=O)c2sccc2C)cc([N+](=O)[O-])c1O.
What is the InChIKey of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is JZQALOZUXMCQSW-WZUFQYTHSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-9-3-4-24-16(9)14(19)11(8-17)5-10-6-12(18(21)22)15(20)13(7-10)23-2/h3-7,20H,1-2H3/b11-5-.
What are the key properties of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile?
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 344.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 47046405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).