prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

C13H11N3O5 — CID 10334341

IUPACprop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESC=CC(=O)OC(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C13H11N3O5/c1-3-10(17)21-11(18)7-4-5-8-9(6-7)15-12(14-8)16-13(19)20-2/h3-6H,1H2,2H3,(H2,14,15,16,19)
InChIKeyBCJHYGNBURACRD-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.61
Rot. Bonds3

About prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (PubChem CID 10334341) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
PubChem CID10334341
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Nameprop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESC=CC(=O)OC(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C13H11N3O5/c1-3-10(17)21-11(18)7-4-5-8-9(6-7)15-12(14-8)16-13(19)20-2/h3-6H,1H2,2H3,(H2,14,15,16,19)
InChIKeyBCJHYGNBURACRD-UHFFFAOYSA-N
XLogP1.61
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
2-methoxy-2-oxoacetic acid;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 138679261
methyl N-[6-(2,4-dihydroxybenzoyl)-1H-benzimidazol-2-yl]carbamate
CID 118728666
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
methyl 2-[(3-methylbenzoyl)amino]-3H-benzimidazole-5-carboxylate
CID 169214807
benzyl 2-[2-(methoxycarbonylamino)-3H-benzimidazole-5-carbonyl]benzoate
CID 67044728
methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11221181
cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate
CID 15723785
methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 70629928
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
CID 88844156
methyl N-(6-naphthalen-1-yloxy-1H-benzimidazol-2-yl)carbamate
CID 169450802
methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 13484916

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (CID 10334341) is prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is C=CC(=O)OC(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1.
What is the InChIKey of prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The InChIKey is BCJHYGNBURACRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-3-10(17)21-11(18)7-4-5-8-9(6-7)15-12(14-8)16-13(19)20-2/h3-6H,1H2,2H3,(H2,14,15,16,19).
What are the key properties of prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 10334341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).