N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide

C16H13BrN4O4 — CID 1250795

IUPACN-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide
SMILESCn1c(=O)n(C)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)c(Br)cc21
InChIInChI=1S/C16H13BrN4O4/c1-19-13-7-11(17)12(8-14(13)20(2)16(19)23)18-15(22)9-4-3-5-10(6-9)21(24)25/h3-8H,1-2H3,(H,18,22)
InChIKeyIQTCDUIQBFMZLV-UHFFFAOYSA-N
MW405.21 g/mol
LogP2.80
Rot. Bonds3

About N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide

N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide (PubChem CID 1250795) has the molecular formula C16H13BrN4O4 and a molecular weight of 405.21 g/mol. Its IUPAC name is N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide
PubChem CID1250795
Molecular FormulaC16H13BrN4O4
Molecular Weight405.21 g/mol
Exact Mass404.01
IUPAC NameN-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide
SMILESCn1c(=O)n(C)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)c(Br)cc21
InChIInChI=1S/C16H13BrN4O4/c1-19-13-7-11(17)12(8-14(13)20(2)16(19)23)18-15(22)9-4-3-5-10(6-9)21(24)25/h3-8H,1-2H3,(H,18,22)
InChIKeyIQTCDUIQBFMZLV-UHFFFAOYSA-N
XLogP2.80
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide?
The IUPAC name of N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide (CID 1250795) is N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide?
The canonical SMILES for N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide is Cn1c(=O)n(C)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)c(Br)cc21.
What is the InChIKey of N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide?
The InChIKey is IQTCDUIQBFMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O4/c1-19-13-7-11(17)12(8-14(13)20(2)16(19)23)18-15(22)9-4-3-5-10(6-9)21(24)25/h3-8H,1-2H3,(H,18,22).
What are the key properties of N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide?
N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide has a molecular weight of 405.21 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 1250795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).