N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide

C9H11N5O3 — CID 135714042

IUPACN-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide
SMILESCC(C)=C/C=N/NC(=O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O3/c1-6(2)3-4-12-13-9(15)7-8(14(16)17)11-5-10-7/h3-5H,1-2H3,(H,10,11)(H,13,15)/b12-4+
InChIKeyVVWDPLAGLFCXEE-UUILKARUSA-N
MW237.22 g/mol
LogP1.00
Rot. Bonds4

About N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide

N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide (PubChem CID 135714042) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide
PubChem CID135714042
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC NameN-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide
SMILESCC(C)=C/C=N/NC(=O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O3/c1-6(2)3-4-12-13-9(15)7-8(14(16)17)11-5-10-7/h3-5H,1-2H3,(H,10,11)(H,13,15)/b12-4+
InChIKeyVVWDPLAGLFCXEE-UUILKARUSA-N
XLogP1.00
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.00
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

5-nitro-N-[(4-nitrophenyl)methylideneamino]-1H-imidazole-4-carboxamide
CID 135539369
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135637254
N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135539371
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 136716126
N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135444005
N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide
CID 135513600
ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
CID 135408973
octyl 5-nitro-1H-imidazole-4-carboxylate
CID 135436097
4-methoxy-5-nitro-1H-imidazole
CID 139063535
N-(5-nitro-1H-imidazol-4-yl)nitrous amide
CID 137235289
N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide
CID 535330
5-(imidazole-1-carbonyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-imidazole-4-carboxamide
CID 6019475

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The IUPAC name of N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide (CID 135714042) is N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide is CC(C)=C/C=N/NC(=O)c1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The InChIKey is VVWDPLAGLFCXEE-UUILKARUSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-6(2)3-4-12-13-9(15)7-8(14(16)17)11-5-10-7/h3-5H,1-2H3,(H,10,11)(H,13,15)/b12-4+.
What are the key properties of N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide has a molecular weight of 237.22 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide is sourced from PubChem (CID 135714042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).