octyl 5-nitro-1H-imidazole-4-carboxylate

C12H19N3O4 — CID 135436097

IUPACoctyl 5-nitro-1H-imidazole-4-carboxylate
SMILESCCCCCCCCOC(=O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4/c1-2-3-4-5-6-7-8-19-12(16)10-11(15(17)18)14-9-13-10/h9H,2-8H2,1H3,(H,13,14)
InChIKeyKTIICRZILZKTNE-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.84
Rot. Bonds9

About octyl 5-nitro-1H-imidazole-4-carboxylate

octyl 5-nitro-1H-imidazole-4-carboxylate (PubChem CID 135436097) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is octyl 5-nitro-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameoctyl 5-nitro-1H-imidazole-4-carboxylate
PubChem CID135436097
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameoctyl 5-nitro-1H-imidazole-4-carboxylate
SMILESCCCCCCCCOC(=O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4/c1-2-3-4-5-6-7-8-19-12(16)10-11(15(17)18)14-9-13-10/h9H,2-8H2,1H3,(H,13,14)
InChIKeyKTIICRZILZKTNE-UHFFFAOYSA-N
XLogP2.84
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
octyl 3H-benzimidazole-5-carboxylate
CID 149159122
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
nonyl 3-bromo-5-nitrobenzoate
CID 121005183
octyl 5-nitrofuran-2-carboxylate
CID 5106395
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554664
4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate
CID 54106825
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
hexyl 2-amino-5-methyl-3-nitrobenzoate
CID 81442663
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305

Frequently Asked Questions

What is the IUPAC name of octyl 5-nitro-1H-imidazole-4-carboxylate?
The IUPAC name of octyl 5-nitro-1H-imidazole-4-carboxylate (CID 135436097) is octyl 5-nitro-1H-imidazole-4-carboxylate.
What is the SMILES notation for octyl 5-nitro-1H-imidazole-4-carboxylate?
The canonical SMILES for octyl 5-nitro-1H-imidazole-4-carboxylate is CCCCCCCCOC(=O)c1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of octyl 5-nitro-1H-imidazole-4-carboxylate?
The InChIKey is KTIICRZILZKTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-3-4-5-6-7-8-19-12(16)10-11(15(17)18)14-9-13-10/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of octyl 5-nitro-1H-imidazole-4-carboxylate?
octyl 5-nitro-1H-imidazole-4-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-nitro-1H-imidazole-4-carboxylate is sourced from PubChem (CID 135436097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).