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

C10H6N2O — CID 59065511

IUPAC(Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile
SMILES[C-]#[N+]c1ccc(/C(C#N)=C/O)cc1
InChIInChI=1S/C10H6N2O/c1-12-10-4-2-8(3-5-10)9(6-11)7-13/h2-5,7,13H/b9-7+
InChIKeyNFBCVYDTXHAJIB-VQHVLOKHSA-N
MW170.17 g/mol
LogP2.66
Rot. Bonds1

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

(Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile (PubChem CID 59065511) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile
PubChem CID59065511
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name(Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile
SMILES[C-]#[N+]c1ccc(/C(C#N)=C/O)cc1
InChIInChI=1S/C10H6N2O/c1-12-10-4-2-8(3-5-10)9(6-11)7-13/h2-5,7,13H/b9-7+
InChIKeyNFBCVYDTXHAJIB-VQHVLOKHSA-N
XLogP2.66
TPSA48.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile (CID 59065511) is (Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile is [C-]#[N+]c1ccc(/C(C#N)=C/O)cc1.
What is the InChIKey of (Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile?
The InChIKey is NFBCVYDTXHAJIB-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H6N2O/c1-12-10-4-2-8(3-5-10)9(6-11)7-13/h2-5,7,13H/b9-7+.
What are the key properties of (Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile?
(Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile has a molecular weight of 170.17 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile is sourced from PubChem (CID 59065511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).