4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid

C11H13BrN4O4 — CID 83113089

IUPAC4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
SMILESNC(=O)NCCNC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H13BrN4O4/c12-6-1-2-7(9(17)18)8(5-6)16-11(20)15-4-3-14-10(13)19/h1-2,5H,3-4H2,(H,17,18)(H3,13,14,19)(H2,15,16,20)
InChIKeyQKBCIOXHKNLTOD-UHFFFAOYSA-N
MW345.15 g/mol
LogP0.94
Rot. Bonds5

About 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid

4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid (PubChem CID 83113089) has the molecular formula C11H13BrN4O4 and a molecular weight of 345.15 g/mol. Its IUPAC name is 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
PubChem CID83113089
Molecular FormulaC11H13BrN4O4
Molecular Weight345.15 g/mol
Exact Mass344.01
IUPAC Name4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
SMILESNC(=O)NCCNC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H13BrN4O4/c12-6-1-2-7(9(17)18)8(5-6)16-11(20)15-4-3-14-10(13)19/h1-2,5H,3-4H2,(H,17,18)(H3,13,14,19)(H2,15,16,20)
InChIKeyQKBCIOXHKNLTOD-UHFFFAOYSA-N
XLogP0.94
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 106239393
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4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
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2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
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4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244279
4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61479101
4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid
CID 63548976
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
CID 61200340
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
4-bromo-2-(methylamino)benzoic acid
CID 13384102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid (CID 83113089) is 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid is NC(=O)NCCNC(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid?
The InChIKey is QKBCIOXHKNLTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O4/c12-6-1-2-7(9(17)18)8(5-6)16-11(20)15-4-3-14-10(13)19/h1-2,5H,3-4H2,(H,17,18)(H3,13,14,19)(H2,15,16,20).
What are the key properties of 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid?
4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid has a molecular weight of 345.15 g/mol, XLogP of 0.94, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 83113089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).