pentyl 4,5-dichloro-1H-imidazole-2-carboxylate

C9H12Cl2N2O2 — CID 70539228

IUPACpentyl 4,5-dichloro-1H-imidazole-2-carboxylate
SMILESCCCCCOC(=O)c1nc(Cl)c(Cl)[nH]1
InChIInChI=1S/C9H12Cl2N2O2/c1-2-3-4-5-15-9(14)8-12-6(10)7(11)13-8/h2-5H2,1H3,(H,12,13)
InChIKeyVKEIFYODNKSDTH-UHFFFAOYSA-N
MW251.11 g/mol
LogP3.06
Rot. Bonds5

About pentyl 4,5-dichloro-1H-imidazole-2-carboxylate

pentyl 4,5-dichloro-1H-imidazole-2-carboxylate (PubChem CID 70539228) has the molecular formula C9H12Cl2N2O2 and a molecular weight of 251.11 g/mol. Its IUPAC name is pentyl 4,5-dichloro-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Namepentyl 4,5-dichloro-1H-imidazole-2-carboxylate
PubChem CID70539228
Molecular FormulaC9H12Cl2N2O2
Molecular Weight251.11 g/mol
Exact Mass250.03
IUPAC Namepentyl 4,5-dichloro-1H-imidazole-2-carboxylate
SMILESCCCCCOC(=O)c1nc(Cl)c(Cl)[nH]1
InChIInChI=1S/C9H12Cl2N2O2/c1-2-3-4-5-15-9(14)8-12-6(10)7(11)13-8/h2-5H2,1H3,(H,12,13)
InChIKeyVKEIFYODNKSDTH-UHFFFAOYSA-N
XLogP3.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 91732266
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554664
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
heptyl 3,4-dichlorobenzoate
CID 122397829
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947

Frequently Asked Questions

What is the IUPAC name of pentyl 4,5-dichloro-1H-imidazole-2-carboxylate?
The IUPAC name of pentyl 4,5-dichloro-1H-imidazole-2-carboxylate (CID 70539228) is pentyl 4,5-dichloro-1H-imidazole-2-carboxylate.
What is the SMILES notation for pentyl 4,5-dichloro-1H-imidazole-2-carboxylate?
The canonical SMILES for pentyl 4,5-dichloro-1H-imidazole-2-carboxylate is CCCCCOC(=O)c1nc(Cl)c(Cl)[nH]1.
What is the InChIKey of pentyl 4,5-dichloro-1H-imidazole-2-carboxylate?
The InChIKey is VKEIFYODNKSDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O2/c1-2-3-4-5-15-9(14)8-12-6(10)7(11)13-8/h2-5H2,1H3,(H,12,13).
What are the key properties of pentyl 4,5-dichloro-1H-imidazole-2-carboxylate?
pentyl 4,5-dichloro-1H-imidazole-2-carboxylate has a molecular weight of 251.11 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4,5-dichloro-1H-imidazole-2-carboxylate is sourced from PubChem (CID 70539228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).