2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile

C14H9N3O3 — CID 134088160

IUPAC2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile
SMILESN#CC(C#N)C/C(=N/O)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H9N3O3/c15-7-9(8-16)5-12(17-19)11-6-10-3-1-2-4-13(10)20-14(11)18/h1-4,6,9,19H,5H2/b17-12-
InChIKeyHHGLKDUXEMIZFA-ATVHPVEESA-N
MW267.24 g/mol
LogP2.02
Rot. Bonds3

About 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile

2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile (PubChem CID 134088160) has the molecular formula C14H9N3O3 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile
PubChem CID134088160
Molecular FormulaC14H9N3O3
Molecular Weight267.24 g/mol
Exact Mass267.06
IUPAC Name2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile
SMILESN#CC(C#N)C/C(=N/O)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H9N3O3/c15-7-9(8-16)5-12(17-19)11-6-10-3-1-2-4-13(10)20-14(11)18/h1-4,6,9,19H,5H2/b17-12-
InChIKeyHHGLKDUXEMIZFA-ATVHPVEESA-N
XLogP2.02
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737660
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
2-oxochromene-3-carboxylic acid
CID 161011590
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
CID 134122496
N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
CID 110664192
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
CID 95242333
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
CID 11231641
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
N-(benzhydrylideneamino)-2-oxochromene-3-carboxamide
CID 18284060

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile (CID 134088160) is 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile is N#CC(C#N)C/C(=N/O)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile?
The InChIKey is HHGLKDUXEMIZFA-ATVHPVEESA-N. The full InChI is InChI=1S/C14H9N3O3/c15-7-9(8-16)5-12(17-19)11-6-10-3-1-2-4-13(10)20-14(11)18/h1-4,6,9,19H,5H2/b17-12-.
What are the key properties of 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile?
2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile has a molecular weight of 267.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile is sourced from PubChem (CID 134088160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).