benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone

C17H15N5O5 — CID 5209185

IUPACbenzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone
SMILESCC(C)Nc1c([N+](=O)[O-])cc(C(=O)n2cnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O5/c1-10(2)19-16-14(21(24)25)7-11(8-15(16)22(26)27)17(23)20-9-18-12-5-3-4-6-13(12)20/h3-10,19H,1-2H3
InChIKeyCCDBEKYPHMTDRU-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.36
Rot. Bonds5

About benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone

benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone (PubChem CID 5209185) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Namebenzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone
PubChem CID5209185
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Namebenzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone
SMILESCC(C)Nc1c([N+](=O)[O-])cc(C(=O)n2cnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O5/c1-10(2)19-16-14(21(24)25)7-11(8-15(16)22(26)27)17(23)20-9-18-12-5-3-4-6-13(12)20/h3-10,19H,1-2H3
InChIKeyCCDBEKYPHMTDRU-UHFFFAOYSA-N
XLogP3.36
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

benzimidazol-1-yl-(4-methylphenyl)methanone
CID 710618
(4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone
CID 4634432
N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35983676
(4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone
CID 5241316
benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone
CID 5209634
benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone
CID 70380679
(3-amino-4-methoxyphenyl)-(benzimidazol-1-yl)methanone
CID 110468877
(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate
CID 102018475
(4-nitrophenyl) benzimidazole-1-carboxylate
CID 139898863
1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
CID 9026619
1-(benzimidazol-1-yl)-2-(methylamino)ethanone
CID 110460341
benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone
CID 5259233

Frequently Asked Questions

What is the IUPAC name of benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone?
The IUPAC name of benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone (CID 5209185) is benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone.
What is the SMILES notation for benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone?
The canonical SMILES for benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone is CC(C)Nc1c([N+](=O)[O-])cc(C(=O)n2cnc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone?
The InChIKey is CCDBEKYPHMTDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-10(2)19-16-14(21(24)25)7-11(8-15(16)22(26)27)17(23)20-9-18-12-5-3-4-6-13(12)20/h3-10,19H,1-2H3.
What are the key properties of benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone?
benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone has a molecular weight of 369.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone is sourced from PubChem (CID 5209185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).