tert-butyl 2-formylimidazole-1-carboxylate

C9H12N2O3 — CID 23138513

IUPACtert-butyl 2-formylimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccnc1C=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)11-5-4-10-7(11)6-12/h4-6H,1-3H3
InChIKeyOWKWCPNONONOMO-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl 2-formylimidazole-1-carboxylate

tert-butyl 2-formylimidazole-1-carboxylate (PubChem CID 23138513) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is tert-butyl 2-formylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formylimidazole-1-carboxylate
PubChem CID23138513
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nametert-butyl 2-formylimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccnc1C=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)11-5-4-10-7(11)6-12/h4-6H,1-3H3
InChIKeyOWKWCPNONONOMO-UHFFFAOYSA-N
XLogP1.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate
CID 57288017
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 87285614
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 141284239
tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate
CID 130115488
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate
CID 21480485
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-formylimidazole-1-carboxylate (CID 23138513) is tert-butyl 2-formylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-formylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-formylimidazole-1-carboxylate is CC(C)(C)OC(=O)n1ccnc1C=O.
What is the InChIKey of tert-butyl 2-formylimidazole-1-carboxylate?
The InChIKey is OWKWCPNONONOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)11-5-4-10-7(11)6-12/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-formylimidazole-1-carboxylate?
tert-butyl 2-formylimidazole-1-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formylimidazole-1-carboxylate is sourced from PubChem (CID 23138513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).