3-(bromomethyl)-7-isocyanoquinoline

C11H7BrN2 — CID 140902130

IUPAC3-(bromomethyl)-7-isocyanoquinoline
SMILES[C-]#[N+]c1ccc2cc(CBr)cnc2c1
InChIInChI=1S/C11H7BrN2/c1-13-10-3-2-9-4-8(6-12)7-14-11(9)5-10/h2-5,7H,6H2
InChIKeyNCEXAGOEKIUVDU-UHFFFAOYSA-N
MW247.09 g/mol
LogP3.68
Rot. Bonds1

About 3-(bromomethyl)-7-isocyanoquinoline

3-(bromomethyl)-7-isocyanoquinoline (PubChem CID 140902130) has the molecular formula C11H7BrN2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 3-(bromomethyl)-7-isocyanoquinoline.

Molecular Properties

Compound Name3-(bromomethyl)-7-isocyanoquinoline
PubChem CID140902130
Molecular FormulaC11H7BrN2
Molecular Weight247.09 g/mol
Exact Mass245.98
IUPAC Name3-(bromomethyl)-7-isocyanoquinoline
SMILES[C-]#[N+]c1ccc2cc(CBr)cnc2c1
InChIInChI=1S/C11H7BrN2/c1-13-10-3-2-9-4-8(6-12)7-14-11(9)5-10/h2-5,7H,6H2
InChIKeyNCEXAGOEKIUVDU-UHFFFAOYSA-N
XLogP3.68
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-6-propylquinoline
CID 95733005
3-(bromomethyl)-6-ethylquinoline
CID 95733003
5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine
CID 169024342
3-(bromomethyl)-6-propan-2-ylquinoline
CID 95733004
6-isocyanophthalazine
CID 21138698
2-bromo-5-[(4-isocyanophenoxy)methyl]pyridine
CID 123177479
3-(bromomethyl)-5-methylquinoline
CID 118482405
5-(bromomethyl)-2-chlorofuro[2,3-b]pyridine
CID 133057910
6-bromo-3-(2-isocyanoethyl)quinoline
CID 83488710
3-(7-methylquinolin-3-yl)propanenitrile
CID 129451684
1-ethyl-5-isocyanobenzimidazole
CID 140845990
3-ethyl-7-methoxyquinoline
CID 14361549

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-7-isocyanoquinoline?
The IUPAC name of 3-(bromomethyl)-7-isocyanoquinoline (CID 140902130) is 3-(bromomethyl)-7-isocyanoquinoline.
What is the SMILES notation for 3-(bromomethyl)-7-isocyanoquinoline?
The canonical SMILES for 3-(bromomethyl)-7-isocyanoquinoline is [C-]#[N+]c1ccc2cc(CBr)cnc2c1.
What is the InChIKey of 3-(bromomethyl)-7-isocyanoquinoline?
The InChIKey is NCEXAGOEKIUVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2/c1-13-10-3-2-9-4-8(6-12)7-14-11(9)5-10/h2-5,7H,6H2.
What are the key properties of 3-(bromomethyl)-7-isocyanoquinoline?
3-(bromomethyl)-7-isocyanoquinoline has a molecular weight of 247.09 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-7-isocyanoquinoline is sourced from PubChem (CID 140902130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).