methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate

C19H13BrN2O2 — CID 91673779

IUPACmethyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc4c(Br)cccc34)[nH]c2c1
InChIInChI=1S/C19H13BrN2O2/c1-24-19(23)11-8-9-16-17(10-11)22-18(21-16)14-6-2-5-13-12(14)4-3-7-15(13)20/h2-10H,1H3,(H,21,22)
InChIKeyFTYCDNFRHJISMV-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.93
Rot. Bonds2

About methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate

methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate (PubChem CID 91673779) has the molecular formula C19H13BrN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
PubChem CID91673779
Molecular FormulaC19H13BrN2O2
Molecular Weight381.23 g/mol
Exact Mass380.02
IUPAC Namemethyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc4c(Br)cccc34)[nH]c2c1
InChIInChI=1S/C19H13BrN2O2/c1-24-19(23)11-8-9-16-17(10-11)22-18(21-16)14-6-2-5-13-12(14)4-3-7-15(13)20/h2-10H,1H3,(H,21,22)
InChIKeyFTYCDNFRHJISMV-UHFFFAOYSA-N
XLogP4.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054
methyl 2-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxylate
CID 46995977
2-(5-bromonaphthalen-1-yl)-6-methyl-1H-benzimidazole
CID 91673788
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 2-(2-hydroxynaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 136663206
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
CID 167563423
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate (CID 91673779) is methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3cccc4c(Br)cccc34)[nH]c2c1.
What is the InChIKey of methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate?
The InChIKey is FTYCDNFRHJISMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O2/c1-24-19(23)11-8-9-16-17(10-11)22-18(21-16)14-6-2-5-13-12(14)4-3-7-15(13)20/h2-10H,1H3,(H,21,22).
What are the key properties of methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate?
methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate has a molecular weight of 381.23 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91673779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).