(Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile

C15H11N3O4 — CID 134463681

IUPAC(Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1c(O)cc(/C=C(\C#N)c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4/c1-22-15-13(18(20)21)7-10(8-14(15)19)6-11(9-16)12-4-2-3-5-17-12/h2-8,19H,1H3/b11-6+
InChIKeyVVYLYZUVOBXZPU-IZZDOVSWSA-N
MW297.27 g/mol
LogP2.77
Rot. Bonds4

About (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile

(Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 134463681) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID134463681
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name(Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1c(O)cc(/C=C(\C#N)c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4/c1-22-15-13(18(20)21)7-10(8-14(15)19)6-11(9-16)12-4-2-3-5-17-12/h2-8,19H,1H3/b11-6+
InChIKeyVVYLYZUVOBXZPU-IZZDOVSWSA-N
XLogP2.77
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 134463681) is (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile is COc1c(O)cc(/C=C(\C#N)c2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is VVYLYZUVOBXZPU-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-22-15-13(18(20)21)7-10(8-14(15)19)6-11(9-16)12-4-2-3-5-17-12/h2-8,19H,1H3/b11-6+.
What are the key properties of (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
(Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 297.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-hydroxy-4-methoxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 134463681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).