2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid

C10H10BrN3O4 — CID 62075045

IUPAC2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
SMILESNC(=O)CNC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C10H10BrN3O4/c11-5-1-2-7(6(3-5)9(16)17)14-10(18)13-4-8(12)15/h1-3H,4H2,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyPXQHPXYRZWZEJC-UHFFFAOYSA-N
MW316.11 g/mol
LogP0.75
Rot. Bonds4

About 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid

2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid (PubChem CID 62075045) has the molecular formula C10H10BrN3O4 and a molecular weight of 316.11 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
PubChem CID62075045
Molecular FormulaC10H10BrN3O4
Molecular Weight316.11 g/mol
Exact Mass314.99
IUPAC Name2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
SMILESNC(=O)CNC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C10H10BrN3O4/c11-5-1-2-7(6(3-5)9(16)17)14-10(18)13-4-8(12)15/h1-3H,4H2,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyPXQHPXYRZWZEJC-UHFFFAOYSA-N
XLogP0.75
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 62074358
4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
CID 83113089
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403618
5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 62073329
5-bromo-2-[(2-chlorophenyl)carbamoylamino]benzoic acid
CID 62074134
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 62074372
5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382748
5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 62073502

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid (CID 62075045) is 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid is NC(=O)CNC(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid?
The InChIKey is PXQHPXYRZWZEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O4/c11-5-1-2-7(6(3-5)9(16)17)14-10(18)13-4-8(12)15/h1-3H,4H2,(H2,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid?
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid has a molecular weight of 316.11 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid is sourced from PubChem (CID 62075045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).