5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide

C13H9N7O5 — CID 6019475

IUPAC5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1nc[nH]c1C(=O)n1ccnc1
InChIInChI=1S/C13H9N7O5/c21-12(18-17-5-8-1-2-9(25-8)20(23)24)10-11(16-6-15-10)13(22)19-4-3-14-7-19/h1-7H,(H,15,16)(H,18,21)/b17-5-
InChIKeyINBUCPKPKHKPNN-ZWSORDCHSA-N
MW343.26 g/mol
LogP0.56
Rot. Bonds5

About 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide

5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide (PubChem CID 6019475) has the molecular formula C13H9N7O5 and a molecular weight of 343.26 g/mol. Its IUPAC name is 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide
PubChem CID6019475
Molecular FormulaC13H9N7O5
Molecular Weight343.26 g/mol
Exact Mass343.07
IUPAC Name5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1nc[nH]c1C(=O)n1ccnc1
InChIInChI=1S/C13H9N7O5/c21-12(18-17-5-8-1-2-9(25-8)20(23)24)10-11(16-6-15-10)13(22)19-4-3-14-7-19/h1-7H,(H,15,16)(H,18,21)/b17-5-
InChIKeyINBUCPKPKHKPNN-ZWSORDCHSA-N
XLogP0.56
TPSA161.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
2-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 3430896
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
(3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea
CID 10452903
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
5-bromo-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 5404739
3-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 721907
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
5-nitro-N-[(4-nitrophenyl)methylideneamino]-1H-imidazole-4-carboxamide
CID 135539369
2,4-dihydroxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 707922
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]morpholine-4-carboxamide
CID 6444719

Frequently Asked Questions

What is the IUPAC name of 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide?
The IUPAC name of 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide (CID 6019475) is 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide.
What is the SMILES notation for 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide?
The canonical SMILES for 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide is O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1nc[nH]c1C(=O)n1ccnc1.
What is the InChIKey of 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide?
The InChIKey is INBUCPKPKHKPNN-ZWSORDCHSA-N. The full InChI is InChI=1S/C13H9N7O5/c21-12(18-17-5-8-1-2-9(25-8)20(23)24)10-11(16-6-15-10)13(22)19-4-3-14-7-19/h1-7H,(H,15,16)(H,18,21)/b17-5-.
What are the key properties of 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide?
5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide has a molecular weight of 343.26 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide is sourced from PubChem (CID 6019475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).