3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C11H12BrN3O6 — CID 107810900

IUPAC3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C11H12BrN3O6/c1-11(19,9(16)17)5-13-10(18)14-8-3-2-6(15(20)21)4-7(8)12/h2-4,19H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyAWLNPLHGSWSMTP-UHFFFAOYSA-N
MW362.14 g/mol
LogP1.31
Rot. Bonds5

About 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 107810900) has the molecular formula C11H12BrN3O6 and a molecular weight of 362.14 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID107810900
Molecular FormulaC11H12BrN3O6
Molecular Weight362.14 g/mol
Exact Mass360.99
IUPAC Name3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C11H12BrN3O6/c1-11(19,9(16)17)5-13-10(18)14-8-3-2-6(15(20)21)4-7(8)12/h2-4,19H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyAWLNPLHGSWSMTP-UHFFFAOYSA-N
XLogP1.31
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177625
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576
(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
CID 114003684
1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111119270
N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
CID 22163192
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
CID 62043080
1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655173
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492
2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
CID 115658462
N-(2-bromo-4-nitrophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 15402155

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 107810900) is 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C(=O)O.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is AWLNPLHGSWSMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O6/c1-11(19,9(16)17)5-13-10(18)14-8-3-2-6(15(20)21)4-7(8)12/h2-4,19H,5H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 362.14 g/mol, XLogP of 1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 107810900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).