4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide

C22H16ClN5O3 — CID 5387475

IUPAC4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide
SMILESNc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)c2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C22H16ClN5O3/c23-15-6-9-18-19(12-15)26-21(25-18)20(11-13-2-1-3-17(10-13)28(30)31)27-22(29)14-4-7-16(24)8-5-14/h1-12H,24H2,(H,25,26)(H,27,29)/b20-11-
InChIKeyLJKRWQUQDCHKMO-JAIQZWGSSA-N
MW433.86 g/mol
LogP4.63
Rot. Bonds5

About 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide

4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide (PubChem CID 5387475) has the molecular formula C22H16ClN5O3 and a molecular weight of 433.86 g/mol. Its IUPAC name is 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide
PubChem CID5387475
Molecular FormulaC22H16ClN5O3
Molecular Weight433.86 g/mol
Exact Mass433.09
IUPAC Name4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide
SMILESNc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)c2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C22H16ClN5O3/c23-15-6-9-18-19(12-15)26-21(25-18)20(11-13-2-1-3-17(10-13)28(30)31)27-22(29)14-4-7-16(24)8-5-14/h1-12H,24H2,(H,25,26)(H,27,29)/b20-11-
InChIKeyLJKRWQUQDCHKMO-JAIQZWGSSA-N
XLogP4.63
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide?
The IUPAC name of 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide (CID 5387475) is 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide is Nc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)c2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide?
The InChIKey is LJKRWQUQDCHKMO-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H16ClN5O3/c23-15-6-9-18-19(12-15)26-21(25-18)20(11-13-2-1-3-17(10-13)28(30)31)27-22(29)14-4-7-16(24)8-5-14/h1-12H,24H2,(H,25,26)(H,27,29)/b20-11-.
What are the key properties of 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide?
4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide has a molecular weight of 433.86 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide is sourced from PubChem (CID 5387475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).