1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid

C15H17BrN2O2 — CID 114890032

IUPAC1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H17BrN2O2/c16-12-5-6-13(11(9-12)10-17)18-15(14(19)20)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2,(H,19,20)
InChIKeyQWMAHAATGWJYNG-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.91
Rot. Bonds3

About 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid

1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid (PubChem CID 114890032) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
PubChem CID114890032
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H17BrN2O2/c16-12-5-6-13(11(9-12)10-17)18-15(14(19)20)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2,(H,19,20)
InChIKeyQWMAHAATGWJYNG-UHFFFAOYSA-N
XLogP3.91
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114890162
1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
CID 114890254
1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890255
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 107285468
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid
CID 81274418
2-(1-aminocyclopentyl)-N-(4-bromo-2-cyanophenyl)acetamide
CID 82708203

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid (CID 114890032) is 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid is N#Cc1cc(Br)ccc1NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid?
The InChIKey is QWMAHAATGWJYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c16-12-5-6-13(11(9-12)10-17)18-15(14(19)20)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2,(H,19,20).
What are the key properties of 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid?
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114890032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).