2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid

C11H11F2N3O4 — CID 83116283

IUPAC2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid
SMILESNC(=O)NCCNC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C11H11F2N3O4/c12-7-3-5(6(10(18)19)4-8(7)13)9(17)15-1-2-16-11(14)20/h3-4H,1-2H2,(H,15,17)(H,18,19)(H3,14,16,20)
InChIKeyRFGMRRZOIIKQGS-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.06
Rot. Bonds5

About 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid

2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid (PubChem CID 83116283) has the molecular formula C11H11F2N3O4 and a molecular weight of 287.22 g/mol. Its IUPAC name is 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid
PubChem CID83116283
Molecular FormulaC11H11F2N3O4
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC Name2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid
SMILESNC(=O)NCCNC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C11H11F2N3O4/c12-7-3-5(6(10(18)19)4-8(7)13)9(17)15-1-2-16-11(14)20/h3-4H,1-2H2,(H,15,17)(H,18,19)(H3,14,16,20)
InChIKeyRFGMRRZOIIKQGS-UHFFFAOYSA-N
XLogP0.06
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-2-(5-hydroxypentylcarbamoyl)benzoic acid
CID 107316553
4,5-difluoro-2-(2-propan-2-yloxyethylcarbamoyl)benzoic acid
CID 104759074
N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034092
4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid
CID 70525857
2-amino-N-[2-(carbamoylamino)ethyl]-4-fluorobenzamide
CID 83120721
4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
CID 107214931
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949
4,5-difluoro-2-[(2-methylcyclopentyl)methylcarbamoyl]benzoic acid
CID 107416687
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid
CID 107411339
4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid
CID 106120281
3-[2-[(4-fluorobenzoyl)amino]ethylcarbamoyl]naphthalene-2-carboxylic acid
CID 113083527

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid (CID 83116283) is 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid is NC(=O)NCCNC(=O)c1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid?
The InChIKey is RFGMRRZOIIKQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O4/c12-7-3-5(6(10(18)19)4-8(7)13)9(17)15-1-2-16-11(14)20/h3-4H,1-2H2,(H,15,17)(H,18,19)(H3,14,16,20).
What are the key properties of 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid?
2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid has a molecular weight of 287.22 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 83116283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).