6-bromo-2-oxochromene-3-carbonitrile

C10H4BrNO2 — CID 776095

IUPAC6-bromo-2-oxochromene-3-carbonitrile
SMILESN#Cc1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C10H4BrNO2/c11-8-1-2-9-6(4-8)3-7(5-12)10(13)14-9/h1-4H
InChIKeyYZLPNNZWVUIODB-UHFFFAOYSA-N
MW250.05 g/mol
LogP2.43
Rot. Bonds

About 6-bromo-2-oxochromene-3-carbonitrile

6-bromo-2-oxochromene-3-carbonitrile (PubChem CID 776095) has the molecular formula C10H4BrNO2 and a molecular weight of 250.05 g/mol. Its IUPAC name is 6-bromo-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-oxochromene-3-carbonitrile
PubChem CID776095
Molecular FormulaC10H4BrNO2
Molecular Weight250.05 g/mol
Exact Mass248.94
IUPAC Name6-bromo-2-oxochromene-3-carbonitrile
SMILESN#Cc1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C10H4BrNO2/c11-8-1-2-9-6(4-8)3-7(5-12)10(13)14-9/h1-4H
InChIKeyYZLPNNZWVUIODB-UHFFFAOYSA-N
XLogP2.43
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-bromo-2-oxochromene-3-carbonitrile (CID 776095) is 6-bromo-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-bromo-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-bromo-2-oxochromene-3-carbonitrile is N#Cc1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-2-oxochromene-3-carbonitrile?
The InChIKey is YZLPNNZWVUIODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrNO2/c11-8-1-2-9-6(4-8)3-7(5-12)10(13)14-9/h1-4H.
What are the key properties of 6-bromo-2-oxochromene-3-carbonitrile?
6-bromo-2-oxochromene-3-carbonitrile has a molecular weight of 250.05 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 776095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).