bromomethyl benzimidazole-1-carboxylate

C9H7BrN2O2 — CID 135347541

IUPACbromomethyl benzimidazole-1-carboxylate
SMILESO=C(OCBr)n1cnc2ccccc21
InChIInChI=1S/C9H7BrN2O2/c10-5-14-9(13)12-6-11-7-3-1-2-4-8(7)12/h1-4,6H,5H2
InChIKeyVGFLWMJRHXXSCY-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.37
Rot. Bonds1

About bromomethyl benzimidazole-1-carboxylate

bromomethyl benzimidazole-1-carboxylate (PubChem CID 135347541) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is bromomethyl benzimidazole-1-carboxylate.

Molecular Properties

Compound Namebromomethyl benzimidazole-1-carboxylate
PubChem CID135347541
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Namebromomethyl benzimidazole-1-carboxylate
SMILESO=C(OCBr)n1cnc2ccccc21
InChIInChI=1S/C9H7BrN2O2/c10-5-14-9(13)12-6-11-7-3-1-2-4-8(7)12/h1-4,6H,5H2
InChIKeyVGFLWMJRHXXSCY-UHFFFAOYSA-N
XLogP2.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl benzimidazole-1-carboxylate
CID 175850253
[2-(3-nitroanilino)-2-oxoethyl] benzimidazole-1-carboxylate
CID 4033022
[methoxy(methyl)carbamoyl] benzimidazole-1-carboxylate
CID 154321828
1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone
CID 3845970
1-(benzimidazol-1-yl)-2-(methylamino)ethanone
CID 110460341
ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate
CID 15564125
(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate
CID 102018475
(4-nitrophenyl) benzimidazole-1-carboxylate
CID 139898863
1-(benzimidazol-1-yl)-3-phenylpropan-1-one
CID 4630006
1-(benzimidazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 3253388
1-[1-(benzimidazol-1-yl)-2-bromo-2-chloroethenyl]benzimidazole
CID 657893
N,N-bis(2-methylpropyl)benzimidazole-1-carboxamide
CID 170698971

Frequently Asked Questions

What is the IUPAC name of bromomethyl benzimidazole-1-carboxylate?
The IUPAC name of bromomethyl benzimidazole-1-carboxylate (CID 135347541) is bromomethyl benzimidazole-1-carboxylate.
What is the SMILES notation for bromomethyl benzimidazole-1-carboxylate?
The canonical SMILES for bromomethyl benzimidazole-1-carboxylate is O=C(OCBr)n1cnc2ccccc21.
What is the InChIKey of bromomethyl benzimidazole-1-carboxylate?
The InChIKey is VGFLWMJRHXXSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-5-14-9(13)12-6-11-7-3-1-2-4-8(7)12/h1-4,6H,5H2.
What are the key properties of bromomethyl benzimidazole-1-carboxylate?
bromomethyl benzimidazole-1-carboxylate has a molecular weight of 255.07 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl benzimidazole-1-carboxylate is sourced from PubChem (CID 135347541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).