N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide

C12H10FN5O3 — CID 135539371

IUPACN-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide
SMILESCC(=NNC(=O)c1nc[nH]c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C12H10FN5O3/c1-7(8-2-4-9(13)5-3-8)16-17-12(19)10-11(18(20)21)15-6-14-10/h2-6H,1H3,(H,14,15)(H,17,19)
InChIKeyWDMLAXVAQSTOKF-UHFFFAOYSA-N
MW291.24 g/mol
LogP1.61
Rot. Bonds4

About N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide

N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide (PubChem CID 135539371) has the molecular formula C12H10FN5O3 and a molecular weight of 291.24 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide
PubChem CID135539371
Molecular FormulaC12H10FN5O3
Molecular Weight291.24 g/mol
Exact Mass291.08
IUPAC NameN-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide
SMILESCC(=NNC(=O)c1nc[nH]c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C12H10FN5O3/c1-7(8-2-4-9(13)5-3-8)16-17-12(19)10-11(18(20)21)15-6-14-10/h2-6H,1H3,(H,14,15)(H,17,19)
InChIKeyWDMLAXVAQSTOKF-UHFFFAOYSA-N
XLogP1.61
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 136716126
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 6022107
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide
CID 135513600
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6034623
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-3H-benzimidazole-5-carboxamide
CID 135922063
N-[1-(4-fluorophenyl)ethylideneamino]-4-propan-2-ylbenzamide
CID 5112847
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3,4,5-trihydroxybenzamide
CID 6089848
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-[1-(4-ethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3617176

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide (CID 135539371) is N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide is CC(=NNC(=O)c1nc[nH]c1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The InChIKey is WDMLAXVAQSTOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O3/c1-7(8-2-4-9(13)5-3-8)16-17-12(19)10-11(18(20)21)15-6-14-10/h2-6H,1H3,(H,14,15)(H,17,19).
What are the key properties of N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide has a molecular weight of 291.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide is sourced from PubChem (CID 135539371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).