methyl 2H-cyclohepta[b]pyrrole-1-carboxylate

C11H11NO2 — CID 141147808

IUPACmethyl 2H-cyclohepta[b]pyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C2C=CC=CC=C21
InChIInChI=1S/C11H11NO2/c1-14-11(13)12-8-7-9-5-3-2-4-6-10(9)12/h2-7H,8H2,1H3
InChIKeyANJYZUCAVZQJLP-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.00
Rot. Bonds

About methyl 2H-cyclohepta[b]pyrrole-1-carboxylate

methyl 2H-cyclohepta[b]pyrrole-1-carboxylate (PubChem CID 141147808) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 2H-cyclohepta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2H-cyclohepta[b]pyrrole-1-carboxylate
PubChem CID141147808
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 2H-cyclohepta[b]pyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C2C=CC=CC=C21
InChIInChI=1S/C11H11NO2/c1-14-11(13)12-8-7-9-5-3-2-4-6-10(9)12/h2-7H,8H2,1H3
InChIKeyANJYZUCAVZQJLP-UHFFFAOYSA-N
XLogP2.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2,5-dimethylazepine-1-carboxylate
CID 14927383
methyl 3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxylate
CID 143897858
methyl 4-fluoro-3,6-dihydro-1H-cyclohepta[c]pyrrole-2-carboxylate
CID 145511043
methyl 6-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382556
Methyl 3-ethenyl-2,5-dihydropyrrole-1-carboxylate
CID 19069780
3-(5-Methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one
CID 70342283
Methyl 5,6-dihydroindole-1-carboxylate
CID 129208479
2H-cyclohepta[b]pyrrole-1-carbaldehyde
CID 141147810
ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate
CID 143402795
ethane;methyl 3-[(Z)-but-1-enyl]-4-ethyl-2,5-dihydropyrrole-1-carboxylate
CID 144353105
tert-butyl 2H-cyclopenta[b]pyrrole-1-carboxylate
CID 154225079
2H-cyclohepta[b]pyrrole-1-carboxylic acid
CID 154255312

Frequently Asked Questions

What is the IUPAC name of methyl 2H-cyclohepta[b]pyrrole-1-carboxylate?
The IUPAC name of methyl 2H-cyclohepta[b]pyrrole-1-carboxylate (CID 141147808) is methyl 2H-cyclohepta[b]pyrrole-1-carboxylate.
What is the SMILES notation for methyl 2H-cyclohepta[b]pyrrole-1-carboxylate?
The canonical SMILES for methyl 2H-cyclohepta[b]pyrrole-1-carboxylate is COC(=O)N1CC=C2C=CC=CC=C21.
What is the InChIKey of methyl 2H-cyclohepta[b]pyrrole-1-carboxylate?
The InChIKey is ANJYZUCAVZQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-14-11(13)12-8-7-9-5-3-2-4-6-10(9)12/h2-7H,8H2,1H3.
What are the key properties of methyl 2H-cyclohepta[b]pyrrole-1-carboxylate?
methyl 2H-cyclohepta[b]pyrrole-1-carboxylate has a molecular weight of 189.21 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2H-cyclohepta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 141147808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).