4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate

C11H9NO4 — CID 159853913

IUPAC4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate
SMILESCc1cccc2c(O)c(C#N)c(=O)oc12.O
InChIInChI=1S/C11H7NO3.H2O/c1-6-3-2-4-7-9(13)8(5-12)11(14)15-10(6)7;/h2-4,13H,1H3;1H2
InChIKeyNQGZWPPNEAYICB-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.85
Rot. Bonds

About 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate

4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate (PubChem CID 159853913) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate.

Molecular Properties

Compound Name4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate
PubChem CID159853913
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate
SMILESCc1cccc2c(O)c(C#N)c(=O)oc12.O
InChIInChI=1S/C11H7NO3.H2O/c1-6-3-2-4-7-9(13)8(5-12)11(14)15-10(6)7;/h2-4,13H,1H3;1H2
InChIKeyNQGZWPPNEAYICB-UHFFFAOYSA-N
XLogP0.85
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 135519395
7-methyl-2-nitroso-1-benzofuran-3-ol
CID 137243264
4-hydroxy-8-methylchromen-2-one
CID 54676122
N-[2-(dipropylamino)ethyl]-4-hydroxy-8-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 54718447
3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile
CID 24799270
4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one
CID 143309874
3,8-dihydroxy-4-propan-2-yloxychromen-2-one
CID 19929905
2-[(4-hydroxy-8-methyl-2-oxochromen-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54720117
2-(2-hydroxyphenyl)-8-methylchromen-4-one
CID 90123995
2-(4-hydroxyphenyl)-8-methylchromen-4-one
CID 24721527
2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile
CID 107799310
4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154507393

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate?
The IUPAC name of 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate (CID 159853913) is 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate.
What is the SMILES notation for 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate?
The canonical SMILES for 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate is Cc1cccc2c(O)c(C#N)c(=O)oc12.O.
What is the InChIKey of 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate?
The InChIKey is NQGZWPPNEAYICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3.H2O/c1-6-3-2-4-7-9(13)8(5-12)11(14)15-10(6)7;/h2-4,13H,1H3;1H2.
What are the key properties of 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate?
4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate has a molecular weight of 219.20 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate is sourced from PubChem (CID 159853913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).