2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde

C12H17ClN2O — CID 170566260

IUPAC2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde
SMILESCCCCc1nc(Cl)c(C=O)n1CC1CC1
InChIInChI=1S/C12H17ClN2O/c1-2-3-4-11-14-12(13)10(8-16)15(11)7-9-5-6-9/h8-9H,2-7H2,1H3
InChIKeyAVOOCYADQQRMPT-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.10
Rot. Bonds6

About 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde

2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde (PubChem CID 170566260) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde
PubChem CID170566260
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde
SMILESCCCCc1nc(Cl)c(C=O)n1CC1CC1
InChIInChI=1S/C12H17ClN2O/c1-2-3-4-11-14-12(13)10(8-16)15(11)7-9-5-6-9/h8-9H,2-7H2,1H3
InChIKeyAVOOCYADQQRMPT-UHFFFAOYSA-N
XLogP3.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde (CID 170566260) is 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde is CCCCc1nc(Cl)c(C=O)n1CC1CC1.
What is the InChIKey of 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde?
The InChIKey is AVOOCYADQQRMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-2-3-4-11-14-12(13)10(8-16)15(11)7-9-5-6-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde?
2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde has a molecular weight of 240.73 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 170566260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).