(Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile

C9H6N2O3 — CID 19090635

IUPAC(Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6N2O3/c10-5-8(6-12)7-1-3-9(4-2-7)11(13)14/h1-4,6,12H/b8-6+
InChIKeyXTDPUIOYQYXSIA-SOFGYWHQSA-N
MW190.16 g/mol
LogP2.02
Rot. Bonds2

About (Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 19090635) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID19090635
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name(Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6N2O3/c10-5-8(6-12)7-1-3-9(4-2-7)11(13)14/h1-4,6,12H/b8-6+
InChIKeyXTDPUIOYQYXSIA-SOFGYWHQSA-N
XLogP2.02
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile (CID 19090635) is (Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is XTDPUIOYQYXSIA-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H6N2O3/c10-5-8(6-12)7-1-3-9(4-2-7)11(13)14/h1-4,6,12H/b8-6+.
What are the key properties of (Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 190.16 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 19090635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).