N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide

C18H10N6O3 — CID 14089463

IUPACN-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide
SMILESN#Cc1cn2c(nc1NC(=O)c1ccc([N+](=O)[O-])cc1)nc1ccccc12
InChIInChI=1S/C18H10N6O3/c19-9-12-10-23-15-4-2-1-3-14(15)20-18(23)22-16(12)21-17(25)11-5-7-13(8-6-11)24(26)27/h1-8,10H,(H,20,21,22,25)
InChIKeyGUUPWWTVYYWPCR-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.91
Rot. Bonds3

About N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide

N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide (PubChem CID 14089463) has the molecular formula C18H10N6O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide
PubChem CID14089463
Molecular FormulaC18H10N6O3
Molecular Weight358.32 g/mol
Exact Mass358.08
IUPAC NameN-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide
SMILESN#Cc1cn2c(nc1NC(=O)c1ccc([N+](=O)[O-])cc1)nc1ccccc12
InChIInChI=1S/C18H10N6O3/c19-9-12-10-23-15-4-2-1-3-14(15)20-18(23)22-16(12)21-17(25)11-5-7-13(8-6-11)24(26)27/h1-8,10H,(H,20,21,22,25)
InChIKeyGUUPWWTVYYWPCR-UHFFFAOYSA-N
XLogP2.91
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3,4-dimethoxybenzamide
CID 3661535
5-bromo-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-methoxybenzamide
CID 4173748
2-aminopyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 14089450
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
N-(benzimidazol-1-ylmethyl)-4-nitrobenzamide
CID 71353265
4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11632703
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
N-[3-(benzimidazol-1-ylamino)-3-oxopropyl]-4-nitrobenzamide
CID 25405015
N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
CID 115672412
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide
CID 114309682
N-[6-(2,2-dicyanoethenylamino)-2-pyridinyl]-4-nitrobenzamide
CID 2798206

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide (CID 14089463) is N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide is N#Cc1cn2c(nc1NC(=O)c1ccc([N+](=O)[O-])cc1)nc1ccccc12.
What is the InChIKey of N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide?
The InChIKey is GUUPWWTVYYWPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N6O3/c19-9-12-10-23-15-4-2-1-3-14(15)20-18(23)22-16(12)21-17(25)11-5-7-13(8-6-11)24(26)27/h1-8,10H,(H,20,21,22,25).
What are the key properties of N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide?
N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide has a molecular weight of 358.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 14089463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).