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

C11H7BrO4 — CID 24799272

IUPAC3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
SMILESCc1c(Br)c(=O)oc2c(C=O)c(O)ccc12
InChIInChI=1S/C11H7BrO4/c1-5-6-2-3-8(14)7(4-13)10(6)16-11(15)9(5)12/h2-4,14H,1H3
InChIKeyYMUFHKSSNMFQIZ-UHFFFAOYSA-N
MW283.08 g/mol
LogP2.38
Rot. Bonds1

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

3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde (PubChem CID 24799272) has the molecular formula C11H7BrO4 and a molecular weight of 283.08 g/mol. Its IUPAC name is 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde.

Molecular Properties

Compound Name3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
PubChem CID24799272
Molecular FormulaC11H7BrO4
Molecular Weight283.08 g/mol
Exact Mass281.95
IUPAC Name3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
SMILESCc1c(Br)c(=O)oc2c(C=O)c(O)ccc12
InChIInChI=1S/C11H7BrO4/c1-5-6-2-3-8(14)7(4-13)10(6)16-11(15)9(5)12/h2-4,14H,1H3
InChIKeyYMUFHKSSNMFQIZ-UHFFFAOYSA-N
XLogP2.38
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile
CID 24799270
3-bromo-4,7,8-trimethylchromen-2-one
CID 18801980
7-hydroxy-2-(4-methoxyphenyl)-3-methyl-4-oxochromene-8-carbaldehyde
CID 46236305
3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride
CID 160602969
8-amino-7-hydroxy-3,4-dimethylchromen-2-one
CID 124706841
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
2,3-dibromo-6-hydroxybenzaldehyde
CID 87379563
[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
7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde
CID 159263884
4,7,8-trihydroxy-3-methylchromen-2-one
CID 57357781

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
The IUPAC name of 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde (CID 24799272) is 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde.
What is the SMILES notation for 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
The canonical SMILES for 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde is Cc1c(Br)c(=O)oc2c(C=O)c(O)ccc12.
What is the InChIKey of 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
The InChIKey is YMUFHKSSNMFQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO4/c1-5-6-2-3-8(14)7(4-13)10(6)16-11(15)9(5)12/h2-4,14H,1H3.
What are the key properties of 3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde has a molecular weight of 283.08 g/mol, XLogP of 2.38, 1 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-carbaldehyde is sourced from PubChem (CID 24799272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).