2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one

C14H8BrNO4 — CID 11279054

IUPAC2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one
SMILESO=c1oc2ccc(CBr)cc2c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H8BrNO4/c15-7-8-1-4-13-11(5-8)10-3-2-9(16(18)19)6-12(10)14(17)20-13/h1-6H,7H2
InChIKeyXVVDAQKSNQYMJV-UHFFFAOYSA-N
MW334.13 g/mol
LogP3.75
Rot. Bonds2

About 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one

2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one (PubChem CID 11279054) has the molecular formula C14H8BrNO4 and a molecular weight of 334.13 g/mol. Its IUPAC name is 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one
PubChem CID11279054
Molecular FormulaC14H8BrNO4
Molecular Weight334.13 g/mol
Exact Mass332.96
IUPAC Name2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one
SMILESO=c1oc2ccc(CBr)cc2c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H8BrNO4/c15-7-8-1-4-13-11(5-8)10-3-2-9(16(18)19)6-12(10)14(17)20-13/h1-6H,7H2
InChIKeyXVVDAQKSNQYMJV-UHFFFAOYSA-N
XLogP3.75
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3,6-dinitrochromen-2-one
CID 4118754
1-chloro-8-nitrobenzo[c]chromen-6-one
CID 10956750
2-bromo-3,8-dinitrodibenzofuran
CID 121008106
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
4-[(3-bromo-6-nitro-1-benzofuran-2-yl)methyl]benzonitrile
CID 23302474
8-nitrodibenzofuran-2-sulfonic acid
CID 22116861
4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one
CID 171475635
4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
CID 177149503
8-hydroxy-3-nitro-[1]benzofuro[3,2-c]chromen-6-one
CID 169315990
3-nitro-9H-cyclohepta[c]isochromen-5-one
CID 143893658
4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one
CID 3471221
2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone
CID 150565982

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one?
The IUPAC name of 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one (CID 11279054) is 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one?
The canonical SMILES for 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one is O=c1oc2ccc(CBr)cc2c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one?
The InChIKey is XVVDAQKSNQYMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO4/c15-7-8-1-4-13-11(5-8)10-3-2-9(16(18)19)6-12(10)14(17)20-13/h1-6H,7H2.
What are the key properties of 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one?
2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one has a molecular weight of 334.13 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one is sourced from PubChem (CID 11279054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).