methyl 2-anilinocyclooctene-1-carboxylate

C16H21NO2 — CID 50935801

IUPACmethyl 2-anilinocyclooctene-1-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)CCCCCC1
InChIInChI=1S/C16H21NO2/c1-19-16(18)14-11-7-2-3-8-12-15(14)17-13-9-5-4-6-10-13/h4-6,9-10,17H,2-3,7-8,11-12H2,1H3
InChIKeyVUVZEOVYSIKRBI-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.88
Rot. Bonds3

About methyl 2-anilinocyclooctene-1-carboxylate

methyl 2-anilinocyclooctene-1-carboxylate (PubChem CID 50935801) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 2-anilinocyclooctene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-anilinocyclooctene-1-carboxylate
PubChem CID50935801
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-anilinocyclooctene-1-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)CCCCCC1
InChIInChI=1S/C16H21NO2/c1-19-16(18)14-11-7-2-3-8-12-15(14)17-13-9-5-4-6-10-13/h4-6,9-10,17H,2-3,7-8,11-12H2,1H3
InChIKeyVUVZEOVYSIKRBI-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-anilinocyclohexen-1-yl)-phenylmethanone
CID 23578657
methyl 2-(benzylamino)cyclohexene-1-carboxylate
CID 10890178
methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane
CID 158509744
2-(3-methoxyanilino)cyclohexene-1-carboxamide
CID 71388644
methyl 3-oxo-2-phenylcyclohexene-1-carboxylate
CID 10911365
methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate
CID 10982605
2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid
CID 139916660
methane;methyl 4-anilinobenzoate
CID 160948347
2-(phenylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812906
methyl 4-anilinopyridine-3-carboxylate
CID 119016910
methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate
CID 11323866
methyl 2-[ethyl(phenyl)carbamoyl]cyclopentene-1-carboxylate
CID 11043944

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilinocyclooctene-1-carboxylate?
The IUPAC name of methyl 2-anilinocyclooctene-1-carboxylate (CID 50935801) is methyl 2-anilinocyclooctene-1-carboxylate.
What is the SMILES notation for methyl 2-anilinocyclooctene-1-carboxylate?
The canonical SMILES for methyl 2-anilinocyclooctene-1-carboxylate is COC(=O)C1=C(Nc2ccccc2)CCCCCC1.
What is the InChIKey of methyl 2-anilinocyclooctene-1-carboxylate?
The InChIKey is VUVZEOVYSIKRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-19-16(18)14-11-7-2-3-8-12-15(14)17-13-9-5-4-6-10-13/h4-6,9-10,17H,2-3,7-8,11-12H2,1H3.
What are the key properties of methyl 2-anilinocyclooctene-1-carboxylate?
methyl 2-anilinocyclooctene-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilinocyclooctene-1-carboxylate is sourced from PubChem (CID 50935801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).