2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile

C17H12N2O3 — CID 143338504

IUPAC2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile
SMILESCc1ccc(/C=C/C(=O)c2ccc(N=O)cc2C#N)cc1O
InChIInChI=1S/C17H12N2O3/c1-11-2-3-12(8-17(11)21)4-7-16(20)15-6-5-14(19-22)9-13(15)10-18/h2-9,21H,1H3/b7-4+
InChIKeyHKBQEXFZCHKIHD-QPJJXVBHSA-N
MW292.29 g/mol
LogP3.87
Rot. Bonds4

About 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile

2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile (PubChem CID 143338504) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile.

Molecular Properties

Compound Name2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile
PubChem CID143338504
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile
SMILESCc1ccc(/C=C/C(=O)c2ccc(N=O)cc2C#N)cc1O
InChIInChI=1S/C17H12N2O3/c1-11-2-3-12(8-17(11)21)4-7-16(20)15-6-5-14(19-22)9-13(15)10-18/h2-9,21H,1H3/b7-4+
InChIKeyHKBQEXFZCHKIHD-QPJJXVBHSA-N
XLogP3.87
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile?
The IUPAC name of 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile (CID 143338504) is 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile.
What is the SMILES notation for 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile?
The canonical SMILES for 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile is Cc1ccc(/C=C/C(=O)c2ccc(N=O)cc2C#N)cc1O.
What is the InChIKey of 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile?
The InChIKey is HKBQEXFZCHKIHD-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12N2O3/c1-11-2-3-12(8-17(11)21)4-7-16(20)15-6-5-14(19-22)9-13(15)10-18/h2-9,21H,1H3/b7-4+.
What are the key properties of 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile?
2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile has a molecular weight of 292.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]-5-nitrosobenzonitrile is sourced from PubChem (CID 143338504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).