(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone

C14H15N5O5 — CID 46499485

IUPAC(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone
SMILESO=C(/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C14H15N5O5/c20-14(17-6-2-1-3-7-17)12(19(23)24)13-15-10-5-4-9(18(21)22)8-11(10)16-13/h4-5,8,15-16H,1-3,6-7H2/b13-12-
InChIKeyKENRGDLJAGXWFG-SEYXRHQNSA-N
MW333.30 g/mol
LogP1.89
Rot. Bonds3

About (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone

(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone (PubChem CID 46499485) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone
PubChem CID46499485
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone
SMILESO=C(/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C14H15N5O5/c20-14(17-6-2-1-3-7-17)12(19(23)24)13-15-10-5-4-9(18(21)22)8-11(10)16-13/h4-5,8,15-16H,1-3,6-7H2/b13-12-
InChIKeyKENRGDLJAGXWFG-SEYXRHQNSA-N
XLogP1.89
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone?
The IUPAC name of (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone (CID 46499485) is (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone.
What is the SMILES notation for (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone?
The canonical SMILES for (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone is O=C(/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone?
The InChIKey is KENRGDLJAGXWFG-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H15N5O5/c20-14(17-6-2-1-3-7-17)12(19(23)24)13-15-10-5-4-9(18(21)22)8-11(10)16-13/h4-5,8,15-16H,1-3,6-7H2/b13-12-.
What are the key properties of (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone?
(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone has a molecular weight of 333.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-1-piperidin-1-ylethanone is sourced from PubChem (CID 46499485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).