2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide

C12H14BrN3O2 — CID 6603613

IUPAC2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)O
InChIInChI=1S/C12H13N3O2.BrH/c1-2-7-14-9-5-3-4-6-10(9)15(12(14)13)8-11(16)17;/h2-6,13H,1,7-8H2,(H,16,17);1H/b13-12+;
InChIKeyMWDMWKMPGGMLIY-UEIGIMKUSA-N
MW312.17 g/mol
LogP1.77
Rot. Bonds4

About 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide

2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide (PubChem CID 6603613) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide
PubChem CID6603613
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)O
InChIInChI=1S/C12H13N3O2.BrH/c1-2-7-14-9-5-3-4-6-10(9)15(12(14)13)8-11(16)17;/h2-6,13H,1,7-8H2,(H,16,17);1H/b13-12+;
InChIKeyMWDMWKMPGGMLIY-UEIGIMKUSA-N
XLogP1.77
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 228472
2-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 773560
methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate;hydrobromide
CID 16192754
(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 10845408
1-(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3,3-dimethyl-2-butanone hydrobromide
CID 2851753
2-(3-Ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)ethanol hydrochloride
CID 2857928
methyl 2-(3-ethyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrobromide
CID 6602702
Butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride
CID 6602924
1-(3-Butyl-2-iminobenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide
CID 6603487
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide
CID 53376158
1-(2-Imino-3-methyl-2,3-dihydro-benzoimidazol-1-yl)-3,3-dimethyl-butan-2-one
CID 2849598
1-(2-Imino-3-propyl-2,3-dihydro-benzoimidazol-1-yl)-3,3-dimethyl-butan-2-one
CID 2853454

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide?
The IUPAC name of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide (CID 6603613) is 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide.
What is the SMILES notation for 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide?
The canonical SMILES for 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide is Br.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide?
The InChIKey is MWDMWKMPGGMLIY-UEIGIMKUSA-N. The full InChI is InChI=1S/C12H13N3O2.BrH/c1-2-7-14-9-5-3-4-6-10(9)15(12(14)13)8-11(16)17;/h2-6,13H,1,7-8H2,(H,16,17);1H/b13-12+;.
What are the key properties of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide?
2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide has a molecular weight of 312.17 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetic acid;hydrobromide is sourced from PubChem (CID 6603613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).