2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid

C11H11BrCl2N2O3 — CID 107791910

IUPAC2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H11BrCl2N2O3/c1-2-16(5-8(17)18)11(19)15-7-4-3-6(12)9(13)10(7)14/h3-4H,2,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyJSHTWPUQZZMKNK-UHFFFAOYSA-N
MW370.03 g/mol
LogP3.69
Rot. Bonds4

About 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid

2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid (PubChem CID 107791910) has the molecular formula C11H11BrCl2N2O3 and a molecular weight of 370.03 g/mol. Its IUPAC name is 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid
PubChem CID107791910
Molecular FormulaC11H11BrCl2N2O3
Molecular Weight370.03 g/mol
Exact Mass367.93
IUPAC Name2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H11BrCl2N2O3/c1-2-16(5-8(17)18)11(19)15-7-4-3-6(12)9(13)10(7)14/h3-4H,2,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyJSHTWPUQZZMKNK-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.03
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 107792005
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
2-[ethyl-[(4-methoxy-2-methylphenyl)carbamoyl]amino]acetic acid
CID 55129490
2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid
CID 61192108
2-[ethyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]acetic acid
CID 62809193
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
3-(2,3-dichlorophenyl)-1,1-diethylurea
CID 4098247
N-(4-bromo-2,3-dichlorophenyl)-2-(methylamino)acetamide
CID 107790226
3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea
CID 104724253
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-2-methylpropanamide
CID 107788653
2-[[4-(diethylamino)phenyl]carbamoyl-ethylamino]acetic acid
CID 63180254
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid
CID 107576369

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid (CID 107791910) is 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid?
The InChIKey is JSHTWPUQZZMKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2N2O3/c1-2-16(5-8(17)18)11(19)15-7-4-3-6(12)9(13)10(7)14/h3-4H,2,5H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid?
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid has a molecular weight of 370.03 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid is sourced from PubChem (CID 107791910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).