1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid

C16H19BrN2O2 — CID 114890254

IUPAC1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H19BrN2O2/c17-13-5-6-14(12(9-13)10-18)19-11-16(15(20)21)7-3-1-2-4-8-16/h5-6,9,19H,1-4,7-8,11H2,(H,20,21)
InChIKeyUYZHTMRRJORYQG-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.16
Rot. Bonds4

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

1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 114890254) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
PubChem CID114890254
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H19BrN2O2/c17-13-5-6-14(12(9-13)10-18)19-11-16(15(20)21)7-3-1-2-4-8-16/h5-6,9,19H,1-4,7-8,11H2,(H,20,21)
InChIKeyUYZHTMRRJORYQG-UHFFFAOYSA-N
XLogP4.16
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890255
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032
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-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890256
1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107797184
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
CID 114880319
1-(aminomethyl)-N-(4-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 82708785
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114902140
1-[[(2-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436141

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid (CID 114890254) is 1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid is N#Cc1cc(Br)ccc1NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is UYZHTMRRJORYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c17-13-5-6-14(12(9-13)10-18)19-11-16(15(20)21)7-3-1-2-4-8-16/h5-6,9,19H,1-4,7-8,11H2,(H,20,21).
What are the key properties of 1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid?
1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 351.24 g/mol, XLogP of 4.16, 4 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)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114890254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).