tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate

C11H14N2O5 — CID 174249184

IUPACtert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate
SMILESCC(C)(C)OC(=O)n1ccc(N=C=O)c1C=O.O
InChIInChI=1S/C11H12N2O4.H2O/c1-11(2,3)17-10(16)13-5-4-8(12-7-15)9(13)6-14;/h4-6H,1-3H3;1H2
InChIKeyAVSRTMOENONYSU-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.23
Rot. Bonds2

About tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate

tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate (PubChem CID 174249184) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate.

Molecular Properties

Compound Nametert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate
PubChem CID174249184
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nametert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate
SMILESCC(C)(C)OC(=O)n1ccc(N=C=O)c1C=O.O
InChIInChI=1S/C11H12N2O4.H2O/c1-11(2,3)17-10(16)13-5-4-8(12-7-15)9(13)6-14;/h4-6H,1-3H3;1H2
InChIKeyAVSRTMOENONYSU-UHFFFAOYSA-N
XLogP1.23
TPSA109.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate
CID 169353901
tert-butyl 2-formylimidazole-1-carboxylate
CID 23138513
tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate
CID 141144090
tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate
CID 141328929
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113
tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
CID 71743190
CID 89473353
CID 89473353
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 3-formylindole-1-carboxylate
CID 2764519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate?
The IUPAC name of tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate (CID 174249184) is tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate.
What is the SMILES notation for tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate?
The canonical SMILES for tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate is CC(C)(C)OC(=O)n1ccc(N=C=O)c1C=O.O.
What is the InChIKey of tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate?
The InChIKey is AVSRTMOENONYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4.H2O/c1-11(2,3)17-10(16)13-5-4-8(12-7-15)9(13)6-14;/h4-6H,1-3H3;1H2.
What are the key properties of tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate?
tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate has a molecular weight of 254.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-3-isocyanatopyrrole-1-carboxylate;hydrate is sourced from PubChem (CID 174249184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).