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

C18H18BrN3O — CID 2859255

IUPAC2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1ccccc1
InChIInChI=1S/C18H17N3O.BrH/c1-2-12-20-15-10-6-7-11-16(15)21(18(20)19)13-17(22)14-8-4-3-5-9-14;/h2-11,19H,1,12-13H2;1H/b19-18+;
InChIKeySVTPOMLTFRFHBS-LTRPLHCISA-N
MW372.27 g/mol
LogP3.57
Rot. Bonds5

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

2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide (PubChem CID 2859255) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide
PubChem CID2859255
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1ccccc1
InChIInChI=1S/C18H17N3O.BrH/c1-2-12-20-15-10-6-7-11-16(15)21(18(20)19)13-17(22)14-8-4-3-5-9-14;/h2-11,19H,1,12-13H2;1H/b19-18+;
InChIKeySVTPOMLTFRFHBS-LTRPLHCISA-N
XLogP3.57
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide?
The IUPAC name of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide (CID 2859255) is 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide is Br.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1ccccc1.
What is the InChIKey of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide?
The InChIKey is SVTPOMLTFRFHBS-LTRPLHCISA-N. The full InChI is InChI=1S/C18H17N3O.BrH/c1-2-12-20-15-10-6-7-11-16(15)21(18(20)19)13-17(22)14-8-4-3-5-9-14;/h2-11,19H,1,12-13H2;1H/b19-18+;.
What are the key properties of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide?
2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-phenylethanone;hydrobromide has a molecular weight of 372.27 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 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)-1-phenylethanone;hydrobromide is sourced from PubChem (CID 2859255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).