2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid

C13H12BrN3O3 — CID 82704502

IUPAC2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)N(CC(=O)O)C1CC1
InChIInChI=1S/C13H12BrN3O3/c14-9-1-4-11(8(5-9)6-15)16-13(20)17(7-12(18)19)10-2-3-10/h1,4-5,10H,2-3,7H2,(H,16,20)(H,18,19)
InChIKeyJMFPZKTZVLBNEO-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.40
Rot. Bonds4

About 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid

2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid (PubChem CID 82704502) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid
PubChem CID82704502
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)N(CC(=O)O)C1CC1
InChIInChI=1S/C13H12BrN3O3/c14-9-1-4-11(8(5-9)6-15)16-13(20)17(7-12(18)19)10-2-3-10/h1,4-5,10H,2-3,7H2,(H,16,20)(H,18,19)
InChIKeyJMFPZKTZVLBNEO-UHFFFAOYSA-N
XLogP2.40
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl-[(2,4-dibromophenyl)carbamoyl]amino]acetic acid
CID 54983981
3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
CID 82708797
2-[(2-bromo-4-fluorophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978668
2-[(3-bromophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978714
2-[(2-bromophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978712
2-[(4-bromo-2-cyanophenyl)carbamoylamino]acetic acid
CID 82704504
(4-bromo-2-cyanophenyl)urea
CID 82708837
N-(4-bromo-2-cyanophenyl)-3-(cyclopropylamino)propanamide
CID 82707532
(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82703835
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
2-[cyclopropyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]acetic acid
CID 61181181
2-[(2-chloro-4-fluorophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978336

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid (CID 82704502) is 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid is N#Cc1cc(Br)ccc1NC(=O)N(CC(=O)O)C1CC1.
What is the InChIKey of 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid?
The InChIKey is JMFPZKTZVLBNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-9-1-4-11(8(5-9)6-15)16-13(20)17(7-12(18)19)10-2-3-10/h1,4-5,10H,2-3,7H2,(H,16,20)(H,18,19).
What are the key properties of 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid?
2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid has a molecular weight of 338.16 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 82704502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).