1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid

C11H9BrN2O2 — CID 114880227

IUPAC1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NC1(C(=O)O)CC1
InChIInChI=1S/C11H9BrN2O2/c12-8-2-1-3-9(7(8)6-13)14-11(4-5-11)10(15)16/h1-3,14H,4-5H2,(H,15,16)
InChIKeyXGJRAYJNXAAUTB-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.35
Rot. Bonds3

About 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid

1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid (PubChem CID 114880227) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
PubChem CID114880227
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NC1(C(=O)O)CC1
InChIInChI=1S/C11H9BrN2O2/c12-8-2-1-3-9(7(8)6-13)14-11(4-5-11)10(15)16/h1-3,14H,4-5H2,(H,15,16)
InChIKeyXGJRAYJNXAAUTB-UHFFFAOYSA-N
XLogP2.35
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromoanilino)cyclobutane-1-carboxylic acid
CID 62389463
2-bromo-6-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 114881424
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
CID 114880319
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527
2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 114880107
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114890162
2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744
4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114880061
2-(2-bromoanilino)-1,3-dihydroindene-2-carboxylic acid
CID 60993681

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid (CID 114880227) is 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid is N#Cc1c(Br)cccc1NC1(C(=O)O)CC1.
What is the InChIKey of 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
The InChIKey is XGJRAYJNXAAUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-8-2-1-3-9(7(8)6-13)14-11(4-5-11)10(15)16/h1-3,14H,4-5H2,(H,15,16).
What are the key properties of 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid has a molecular weight of 281.11 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114880227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).