methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate

C14H16BrNO2 — CID 102394659

IUPACmethyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCCC[C@@H]1Nc1ccccc1Br
InChIInChI=1S/C14H16BrNO2/c1-18-14(17)10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)15/h3,5-7,9,12,16H,2,4,8H2,1H3/t12-/m0/s1
InChIKeyFSCVFMSWORFPNZ-LBPRGKRZSA-N
MW310.19 g/mol
LogP3.51
Rot. Bonds3

About methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate

methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate (PubChem CID 102394659) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate
PubChem CID102394659
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Namemethyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCCC[C@@H]1Nc1ccccc1Br
InChIInChI=1S/C14H16BrNO2/c1-18-14(17)10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)15/h3,5-7,9,12,16H,2,4,8H2,1H3/t12-/m0/s1
InChIKeyFSCVFMSWORFPNZ-LBPRGKRZSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate?
The IUPAC name of methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate (CID 102394659) is methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate is COC(=O)C1=CCCC[C@@H]1Nc1ccccc1Br.
What is the InChIKey of methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate?
The InChIKey is FSCVFMSWORFPNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-18-14(17)10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)15/h3,5-7,9,12,16H,2,4,8H2,1H3/t12-/m0/s1.
What are the key properties of methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate?
methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate has a molecular weight of 310.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate is sourced from PubChem (CID 102394659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).