N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide

C13H19N5O4 — CID 57078405

IUPACN-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide
SMILESCCC(=CC(CCNC(=O)c1cnc[nH]1)N=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C13H19N5O4/c1-3-10(9(2)18(21)22)6-11(17-20)4-5-15-13(19)12-7-14-8-16-12/h6-9,11H,3-5H2,1-2H3,(H,14,16)(H,15,19)
InChIKeySGGNIMFZYHBSQL-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.67
Rot. Bonds9

About N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide

N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide (PubChem CID 57078405) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide
PubChem CID57078405
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC NameN-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide
SMILESCCC(=CC(CCNC(=O)c1cnc[nH]1)N=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C13H19N5O4/c1-3-10(9(2)18(21)22)6-11(17-20)4-5-15-13(19)12-7-14-8-16-12/h6-9,11H,3-5H2,1-2H3,(H,14,16)(H,15,19)
InChIKeySGGNIMFZYHBSQL-UHFFFAOYSA-N
XLogP1.67
TPSA130.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-hydroxypentyl)-1H-imidazole-5-carboxamide
CID 115703669
N-[(2R)-2-hydroxypropyl]-1H-imidazole-5-carboxamide
CID 83031870
N-[(E)-pent-3-enyl]-1H-imidazole-5-carboxamide
CID 115629259
N-(3-methoxypropyl)-1H-imidazole-5-carboxamide
CID 110684258
ethane;1-(1H-imidazol-5-yl)propan-1-one
CID 145105684
N-[(2R)-1-aminopropan-2-yl]-1H-imidazole-5-carboxamide
CID 104877130
N-(N'-ethylcarbamimidoyl)-1H-imidazole-5-carboxamide
CID 89269736
N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide
CID 69360089
1H-imidazole-5-carbohydrazide;hydrochloride
CID 141069695
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-1H-imidazole-5-carboxamide
CID 141300351
N-(1-hydroxypropan-2-yl)-N-methyl-1H-imidazole-5-carboxamide
CID 115869545

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide?
The IUPAC name of N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide (CID 57078405) is N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide is CCC(=CC(CCNC(=O)c1cnc[nH]1)N=O)C(C)[N+](=O)[O-].
What is the InChIKey of N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide?
The InChIKey is SGGNIMFZYHBSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-3-10(9(2)18(21)22)6-11(17-20)4-5-15-13(19)12-7-14-8-16-12/h6-9,11H,3-5H2,1-2H3,(H,14,16)(H,15,19).
What are the key properties of N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide?
N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6-nitro-3-nitrosohept-4-enyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 57078405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).