3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile

C11H6BrNO3 — CID 24799270

IUPAC3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile
SMILESCc1c(Br)c(=O)oc2c(C#N)c(O)ccc12
InChIInChI=1S/C11H6BrNO3/c1-5-6-2-3-8(14)7(4-13)10(6)16-11(15)9(5)12/h2-3,14H,1H3
InChIKeyVSFVZZYUQIPLJR-UHFFFAOYSA-N
MW280.08 g/mol
LogP2.44
Rot. Bonds

About 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile

3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile (PubChem CID 24799270) has the molecular formula C11H6BrNO3 and a molecular weight of 280.08 g/mol. Its IUPAC name is 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile.

Molecular Properties

Compound Name3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile
PubChem CID24799270
Molecular FormulaC11H6BrNO3
Molecular Weight280.08 g/mol
Exact Mass278.95
IUPAC Name3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile
SMILESCc1c(Br)c(=O)oc2c(C#N)c(O)ccc12
InChIInChI=1S/C11H6BrNO3/c1-5-6-2-3-8(14)7(4-13)10(6)16-11(15)9(5)12/h2-3,14H,1H3
InChIKeyVSFVZZYUQIPLJR-UHFFFAOYSA-N
XLogP2.44
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.08
LogP ≤ 52.44
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

3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 24799272
3-bromo-4,7,8-trimethylchromen-2-one
CID 18801980
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
8-amino-7-hydroxy-3,4-dimethylchromen-2-one
CID 124706841
3,6-dihydroxy-2-methylbenzonitrile
CID 130033586
[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 10319700
3,9-dibromo-4-methyl-8-phenylfuro[2,3-h]chromen-2-one
CID 58008404
7-bromo-6-methyl-1H-pyrano[2,3-e][1,3]benzoxazole-2,8-dione
CID 2754053
4,7,8-trihydroxy-3-methylchromen-2-one
CID 57357781
4-hydroxy-8-methyl-2-oxochromene-3-carbonitrile;hydrate
CID 159853913
3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one
CID 163359018
7-amino-3,6,8-tribromo-4-methylchromen-2-one
CID 24799278

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile?
The IUPAC name of 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile (CID 24799270) is 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile.
What is the SMILES notation for 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile?
The canonical SMILES for 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile is Cc1c(Br)c(=O)oc2c(C#N)c(O)ccc12.
What is the InChIKey of 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile?
The InChIKey is VSFVZZYUQIPLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO3/c1-5-6-2-3-8(14)7(4-13)10(6)16-11(15)9(5)12/h2-3,14H,1H3.
What are the key properties of 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile?
3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile has a molecular weight of 280.08 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile is sourced from PubChem (CID 24799270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).