(2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide

C11H12N6O5 — CID 6310547

IUPAC(2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide
SMILESNCCNC(=O)/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-]
InChIInChI=1S/C11H12N6O5/c12-3-4-13-11(18)9(17(21)22)10-14-7-2-1-6(16(19)20)5-8(7)15-10/h1-2,5,14-15H,3-4,12H2,(H,13,18)/b10-9-
InChIKeyGTGIVHXPCOFCEG-KTKRTIGZSA-N
MW308.25 g/mol
LogP-0.05
Rot. Bonds5

About (2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide

(2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide (PubChem CID 6310547) has the molecular formula C11H12N6O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is (2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide.

Molecular Properties

Compound Name(2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide
PubChem CID6310547
Molecular FormulaC11H12N6O5
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name(2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide
SMILESNCCNC(=O)/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-]
InChIInChI=1S/C11H12N6O5/c12-3-4-13-11(18)9(17(21)22)10-14-7-2-1-6(16(19)20)5-8(7)15-10/h1-2,5,14-15H,3-4,12H2,(H,13,18)/b10-9-
InChIKeyGTGIVHXPCOFCEG-KTKRTIGZSA-N
XLogP-0.05
TPSA165.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide?
The IUPAC name of (2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide (CID 6310547) is (2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide.
What is the SMILES notation for (2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide?
The canonical SMILES for (2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide is NCCNC(=O)/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-].
What is the InChIKey of (2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide?
The InChIKey is GTGIVHXPCOFCEG-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H12N6O5/c12-3-4-13-11(18)9(17(21)22)10-14-7-2-1-6(16(19)20)5-8(7)15-10/h1-2,5,14-15H,3-4,12H2,(H,13,18)/b10-9-.
What are the key properties of (2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide?
(2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide has a molecular weight of 308.25 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2-aminoethyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide is sourced from PubChem (CID 6310547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).