(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide

C14H15N3O5 — CID 19177595

IUPAC(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H15N3O5/c1-8(2)16-14(19)10(7-15)4-9-5-11(17(20)21)13(18)12(6-9)22-3/h4-6,8,18H,1-3H3,(H,16,19)/b10-4-
InChIKeyQSJTTXBWQBZXQU-WMZJFQQLSA-N
MW305.29 g/mol
LogP1.74
Rot. Bonds5

About (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide

(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 19177595) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
PubChem CID19177595
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H15N3O5/c1-8(2)16-14(19)10(7-15)4-9-5-11(17(20)21)13(18)12(6-9)22-3/h4-6,8,18H,1-3H3,(H,16,19)/b10-4-
InChIKeyQSJTTXBWQBZXQU-WMZJFQQLSA-N
XLogP1.74
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 124658539
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
(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
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 3407196
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
CID 135813833
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzoate
CID 19182117
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47046405
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7967401

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide (CID 19177595) is (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NC(C)C)cc([N+](=O)[O-])c1O.
What is the InChIKey of (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is QSJTTXBWQBZXQU-WMZJFQQLSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-8(2)16-14(19)10(7-15)4-9-5-11(17(20)21)13(18)12(6-9)22-3/h4-6,8,18H,1-3H3,(H,16,19)/b10-4-.
What are the key properties of (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide?
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 305.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 19177595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).