4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid

C14H15BrN2O2 — CID 114880061

IUPAC4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H15BrN2O2/c15-12-2-1-3-13(11(12)8-16)17-10-6-4-9(5-7-10)14(18)19/h1-3,9-10,17H,4-7H2,(H,18,19)
InChIKeyZSKRPUYSPIPFAR-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.38
Rot. Bonds3

About 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid

4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid (PubChem CID 114880061) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
PubChem CID114880061
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H15BrN2O2/c15-12-2-1-3-13(11(12)8-16)17-10-6-4-9(5-7-10)14(18)19/h1-3,9-10,17H,4-7H2,(H,18,19)
InChIKeyZSKRPUYSPIPFAR-UHFFFAOYSA-N
XLogP3.38
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744
2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile
CID 114884923
2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 114880486
2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile
CID 114884702
4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide
CID 114881181
1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114880227
2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 114881116
4-(2-bromo-4-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 82797963
2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile
CID 114881190
2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile
CID 168544466
2-bromo-6-(1-cyclobutylethylamino)benzonitrile
CID 114881422
cis-(1R,3S)-3-[(2-bromophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173616

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid (CID 114880061) is 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid is N#Cc1c(Br)cccc1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid?
The InChIKey is ZSKRPUYSPIPFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-12-2-1-3-13(11(12)8-16)17-10-6-4-9(5-7-10)14(18)19/h1-3,9-10,17H,4-7H2,(H,18,19).
What are the key properties of 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid?
4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid has a molecular weight of 323.19 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114880061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).