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

C18H17BrN4O3 — CID 2881390

IUPAC2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O3.BrH/c1-2-10-20-15-8-3-4-9-16(15)21(18(20)19)12-17(23)13-6-5-7-14(11-13)22(24)25;/h2-9,11,19H,1,10,12H2;1H/b19-18+;
InChIKeyKFWZGXVLWPOCPC-LTRPLHCISA-N
MW417.26 g/mol
LogP3.48
Rot. Bonds6

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

2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide (PubChem CID 2881390) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
PubChem CID2881390
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O3.BrH/c1-2-10-20-15-8-3-4-9-16(15)21(18(20)19)12-17(23)13-6-5-7-14(11-13)22(24)25;/h2-9,11,19H,1,10,12H2;1H/b19-18+;
InChIKeyKFWZGXVLWPOCPC-LTRPLHCISA-N
XLogP3.48
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide (CID 2881390) is 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The InChIKey is KFWZGXVLWPOCPC-LTRPLHCISA-N. The full InChI is InChI=1S/C18H16N4O3.BrH/c1-2-10-20-15-8-3-4-9-16(15)21(18(20)19)12-17(23)13-6-5-7-14(11-13)22(24)25;/h2-9,11,19H,1,10,12H2;1H/b19-18+;.
What are the key properties of 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide has a molecular weight of 417.26 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 2881390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).