3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile

C15H9BrFNO — CID 170281549

IUPAC3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1cc(F)c(CBr)cc1OC2
InChIInChI=1S/C15H9BrFNO/c16-6-11-4-15-13(5-14(11)17)12-3-9(7-18)1-2-10(12)8-19-15/h1-5H,6,8H2
InChIKeyZUCQFZKNAYSURS-UHFFFAOYSA-N
MW318.15 g/mol
LogP4.15
Rot. Bonds1

About 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile

3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile (PubChem CID 170281549) has the molecular formula C15H9BrFNO and a molecular weight of 318.15 g/mol. Its IUPAC name is 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
PubChem CID170281549
Molecular FormulaC15H9BrFNO
Molecular Weight318.15 g/mol
Exact Mass316.99
IUPAC Name3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1cc(F)c(CBr)cc1OC2
InChIInChI=1S/C15H9BrFNO/c16-6-11-4-15-13(5-14(11)17)12-3-9(7-18)1-2-10(12)8-19-15/h1-5H,6,8H2
InChIKeyZUCQFZKNAYSURS-UHFFFAOYSA-N
XLogP4.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-2-cyanoethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
CID 171048895
3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile
CID 170280646
tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 170281576
methyl (2S)-3-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171048780
(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 169221274
2-fluoro-4-iodo-3-oxo-5H-chromeno[3,4-b]pyridine-9-carbonitrile
CID 155039002
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
3-(hydroxymethyl)-6H-benzo[c]chromene-8-carbonitrile
CID 167103423
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
(2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 167103556
N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide
CID 170283527
3-(bromomethyl)-4,5-difluorobenzonitrile
CID 131211654

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile?
The IUPAC name of 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile (CID 170281549) is 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile.
What is the SMILES notation for 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile?
The canonical SMILES for 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile is N#Cc1ccc2c(c1)-c1cc(F)c(CBr)cc1OC2.
What is the InChIKey of 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile?
The InChIKey is ZUCQFZKNAYSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO/c16-6-11-4-15-13(5-14(11)17)12-3-9(7-18)1-2-10(12)8-19-15/h1-5H,6,8H2.
What are the key properties of 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile?
3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile has a molecular weight of 318.15 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile is sourced from PubChem (CID 170281549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).