1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole

C14H18N4O2 — CID 1263593

IUPAC1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole
SMILESCn1c(CN2CCCCC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H18N4O2/c1-16-13-6-5-11(18(19)20)9-12(13)15-14(16)10-17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyNQSUEDUEGDWMNA-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.47
Rot. Bonds3

About 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole

1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole (PubChem CID 1263593) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole.

Molecular Properties

Compound Name1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole
PubChem CID1263593
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole
SMILESCn1c(CN2CCCCC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H18N4O2/c1-16-13-6-5-11(18(19)20)9-12(13)15-14(16)10-17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyNQSUEDUEGDWMNA-UHFFFAOYSA-N
XLogP2.47
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
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

2-Guanidino-5-nitrobenzimidazole
CID 3246448
2-Methyl-5-nitrobenzimidazole
CID 74524
6-Nitro-2-(2-pyridyl)benzimidazole
CID 100489
Benzimidazole-2-carboxaldehyde, 1-methyl-, oxime
CID 135531459
Clonitazene
CID 62528
2-Amino-5-nitrobenzimidazole
CID 5220052
1H-Benzimidazole, 2-ethyl-7-nitro-1-propyl-5-(trifluoromethyl)-
CID 93304
5-Nitro-2-(4-pyridinyl)-1H-benzimidazole
CID 617535
4-(1-Ethyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine
CID 599038
6-Nitro-2-(pyridin-3-yl)-1H-benzimidazole
CID 617536
4-(1-Methyl-1H-benzoimidazol-2-yl)-furazan-3-ylamine
CID 753058
1-(2,4-Dinitrophenyl)benzimidazole
CID 2831910

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole?
The IUPAC name of 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole (CID 1263593) is 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole.
What is the SMILES notation for 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole?
The canonical SMILES for 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole is Cn1c(CN2CCCCC2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole?
The InChIKey is NQSUEDUEGDWMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-16-13-6-5-11(18(19)20)9-12(13)15-14(16)10-17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole?
1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole has a molecular weight of 274.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-2-(piperidin-1-ylmethyl)benzimidazole is sourced from PubChem (CID 1263593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).