[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate

C16H17BrN2O3 — CID 7476853

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2Br)CCCCC1
InChIInChI=1S/C16H17BrN2O3/c17-13-7-3-2-6-12(13)15(21)22-10-14(20)19-16(11-18)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyWWULRGBRUVFZBI-UHFFFAOYSA-N
MW365.23 g/mol
LogP2.95
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate (PubChem CID 7476853) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
PubChem CID7476853
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2Br)CCCCC1
InChIInChI=1S/C16H17BrN2O3/c17-13-7-3-2-6-12(13)15(21)22-10-14(20)19-16(11-18)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyWWULRGBRUVFZBI-UHFFFAOYSA-N
XLogP2.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate
CID 41195762
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786719
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605431
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752641
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9111333
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066807

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate (CID 7476853) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate is N#CC1(NC(=O)COC(=O)c2ccccc2Br)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is WWULRGBRUVFZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c17-13-7-3-2-6-12(13)15(21)22-10-14(20)19-16(11-18)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10H2,(H,19,20).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 365.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 7476853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).