2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde

C15H16ClN3O3 — CID 19815397

IUPAC2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O3/c1-2-3-4-14-17-15(16)13(10-20)18(14)9-11-5-7-12(8-6-11)19(21)22/h5-8,10H,2-4,9H2,1H3
InChIKeyMXOCRZVWJNLURA-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.65
Rot. Bonds7

About 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde

2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde (PubChem CID 19815397) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde
PubChem CID19815397
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O3/c1-2-3-4-14-17-15(16)13(10-20)18(14)9-11-5-7-12(8-6-11)19(21)22/h5-8,10H,2-4,9H2,1H3
InChIKeyMXOCRZVWJNLURA-UHFFFAOYSA-N
XLogP3.65
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde (CID 19815397) is 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde is CCCCc1nc(Cl)c(C=O)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde?
The InChIKey is MXOCRZVWJNLURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-2-3-4-14-17-15(16)13(10-20)18(14)9-11-5-7-12(8-6-11)19(21)22/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde?
2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde has a molecular weight of 321.76 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 19815397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).