methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate

C15H15BrN2O3 — CID 101333159

IUPACmethyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(Nc2ccccc2)C=C(Br)[C@@H](O)C[C@H]1C#N
InChIInChI=1S/C15H15BrN2O3/c1-21-14(20)15(18-11-5-3-2-4-6-11)8-12(16)13(19)7-10(15)9-17/h2-6,8,10,13,18-19H,7H2,1H3/t10-,13-,15+/m0/s1
InChIKeyCMXDRZBZXLCGEM-VZJVUDMVSA-N
MW351.20 g/mol
LogP2.19
Rot. Bonds3

About methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate

methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate (PubChem CID 101333159) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate
PubChem CID101333159
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Namemethyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(Nc2ccccc2)C=C(Br)[C@@H](O)C[C@H]1C#N
InChIInChI=1S/C15H15BrN2O3/c1-21-14(20)15(18-11-5-3-2-4-6-11)8-12(16)13(19)7-10(15)9-17/h2-6,8,10,13,18-19H,7H2,1H3/t10-,13-,15+/m0/s1
InChIKeyCMXDRZBZXLCGEM-VZJVUDMVSA-N
XLogP2.19
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate (CID 101333159) is methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(Nc2ccccc2)C=C(Br)[C@@H](O)C[C@H]1C#N.
What is the InChIKey of methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is CMXDRZBZXLCGEM-VZJVUDMVSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-14(20)15(18-11-5-3-2-4-6-11)8-12(16)13(19)7-10(15)9-17/h2-6,8,10,13,18-19H,7H2,1H3/t10-,13-,15+/m0/s1.
What are the key properties of methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate?
methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,6R)-1-anilino-3-bromo-6-cyano-4-hydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 101333159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).