(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile

C15H11N3O4 — CID 137283538

IUPAC(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2cc(O)c(O)c([N+](=O)[O-])c2)nc1
InChIInChI=1S/C15H11N3O4/c1-9-2-3-12(17-8-9)11(7-16)4-10-5-13(18(21)22)15(20)14(19)6-10/h2-6,8,19-20H,1H3/b11-4+
InChIKeyKWYNSUVMJQVIJI-NYYWCZLTSA-N
MW297.27 g/mol
LogP2.77
Rot. Bonds3

About (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile (PubChem CID 137283538) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile
PubChem CID137283538
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2cc(O)c(O)c([N+](=O)[O-])c2)nc1
InChIInChI=1S/C15H11N3O4/c1-9-2-3-12(17-8-9)11(7-16)4-10-5-13(18(21)22)15(20)14(19)6-10/h2-6,8,19-20H,1H3/b11-4+
InChIKeyKWYNSUVMJQVIJI-NYYWCZLTSA-N
XLogP2.77
TPSA120.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile (CID 137283538) is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C/c2cc(O)c(O)c([N+](=O)[O-])c2)nc1.
What is the InChIKey of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile?
The InChIKey is KWYNSUVMJQVIJI-NYYWCZLTSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-9-2-3-12(17-8-9)11(7-16)4-10-5-13(18(21)22)15(20)14(19)6-10/h2-6,8,19-20H,1H3/b11-4+.
What are the key properties of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile?
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile has a molecular weight of 297.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(5-methyl-2-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 137283538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).