benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate

C20H20N4O4 — CID 139827231

IUPACbenzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1
InChIInChI=1S/C20H20N4O4/c25-20(28-13-14-4-2-1-3-5-14)23-10-8-15(9-11-23)19-21-17-7-6-16(24(26)27)12-18(17)22-19/h1-7,12,15H,8-11,13H2,(H,21,22)
InChIKeyZXVHQRAKBADXLO-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.99
Rot. Bonds4

About benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate

benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate (PubChem CID 139827231) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
PubChem CID139827231
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namebenzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1
InChIInChI=1S/C20H20N4O4/c25-20(28-13-14-4-2-1-3-5-14)23-10-8-15(9-11-23)19-21-17-7-6-16(24(26)27)12-18(17)22-19/h1-7,12,15H,8-11,13H2,(H,21,22)
InChIKeyZXVHQRAKBADXLO-UHFFFAOYSA-N
XLogP3.99
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 22028923
benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262357
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 46541329
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 35348246
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate
CID 142734497
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3223449
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 59039113
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate (CID 139827231) is benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1.
What is the InChIKey of benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
The InChIKey is ZXVHQRAKBADXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-20(28-13-14-4-2-1-3-5-14)23-10-8-15(9-11-23)19-21-17-7-6-16(24(26)27)12-18(17)22-19/h1-7,12,15H,8-11,13H2,(H,21,22).
What are the key properties of benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 139827231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).