pentyl imidazole-1-carboxylate

C9H14N2O2 — CID 67081350

IUPACpentyl imidazole-1-carboxylate
SMILESCCCCCOC(=O)n1ccnc1
InChIInChI=1S/C9H14N2O2/c1-2-3-4-7-13-9(12)11-6-5-10-8-11/h5-6,8H,2-4,7H2,1H3
InChIKeyZSGUTMRPWMEMAS-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.06
Rot. Bonds4

About pentyl imidazole-1-carboxylate

pentyl imidazole-1-carboxylate (PubChem CID 67081350) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is pentyl imidazole-1-carboxylate.

Molecular Properties

Compound Namepentyl imidazole-1-carboxylate
PubChem CID67081350
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namepentyl imidazole-1-carboxylate
SMILESCCCCCOC(=O)n1ccnc1
InChIInChI=1S/C9H14N2O2/c1-2-3-4-7-13-9(12)11-6-5-10-8-11/h5-6,8H,2-4,7H2,1H3
InChIKeyZSGUTMRPWMEMAS-UHFFFAOYSA-N
XLogP2.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1H-imidazole-1-carboxylate
CID 87963
methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065563
1,3-Bis(dimethylcarbamoyl)-imidazolium chloride
CID 3077851
tert-butyl 1H-imidazole-1-carboxylate
CID 521262
Isopropyl 1H-imidazole-1-carboxylate
CID 537559
Methyl 1H-imidazole-1-carboxylate
CID 580911
methyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate
CID 15065565
ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065567
ethyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate
CID 15065569
3-(4-Imidazol-1-ylbut-2-ynyl)-1,3-oxazolidin-2-one
CID 15065571
N,N-Diethyl-1H-imidazole-1-carboxamide
CID 551772
Prop-2-yn-1-yl 1H-imidazole-1-carboxylate
CID 20484627

Frequently Asked Questions

What is the IUPAC name of pentyl imidazole-1-carboxylate?
The IUPAC name of pentyl imidazole-1-carboxylate (CID 67081350) is pentyl imidazole-1-carboxylate.
What is the SMILES notation for pentyl imidazole-1-carboxylate?
The canonical SMILES for pentyl imidazole-1-carboxylate is CCCCCOC(=O)n1ccnc1.
What is the InChIKey of pentyl imidazole-1-carboxylate?
The InChIKey is ZSGUTMRPWMEMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-7-13-9(12)11-6-5-10-8-11/h5-6,8H,2-4,7H2,1H3.
What are the key properties of pentyl imidazole-1-carboxylate?
pentyl imidazole-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl imidazole-1-carboxylate is sourced from PubChem (CID 67081350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).