1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone

C18H16BrN3O — CID 1340477

IUPAC1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13/h2-10,20H,1,11-12H2/b20-18+
InChIKeyIBJMSIFERLNANW-CZIZESTLSA-N
MW370.25 g/mol
LogP3.75
Rot. Bonds5

About 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone

1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone (PubChem CID 1340477) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone
PubChem CID1340477
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13/h2-10,20H,1,11-12H2/b20-18+
InChIKeyIBJMSIFERLNANW-CZIZESTLSA-N
XLogP3.75
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 594995
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CID 703050
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CID 2859255
CID 2859255
CID 23724302
CID 23724302
CID 17754836
CID 17754836
CID 2849640
CID 2849640
CID 2849764
CID 2849764
CID 2881390
CID 2881390
CID 6603329
CID 6603329
CID 44889184
CID 44889184

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone (CID 1340477) is 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone is [H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone?
The InChIKey is IBJMSIFERLNANW-CZIZESTLSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13/h2-10,20H,1,11-12H2/b20-18+.
What are the key properties of 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone?
1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone has a molecular weight of 370.25 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 1340477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).