2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid

C12H14BrN3O5 — CID 104815405

IUPAC2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCc1cc(Br)c(NC(=O)NC(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O5/c1-6-4-7(13)8(5-9(6)16(20)21)14-11(19)15-12(2,3)10(17)18/h4-5H,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyIKJUHNOVLVLGRG-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.65
Rot. Bonds4

About 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid

2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 104815405) has the molecular formula C12H14BrN3O5 and a molecular weight of 360.16 g/mol. Its IUPAC name is 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID104815405
Molecular FormulaC12H14BrN3O5
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCc1cc(Br)c(NC(=O)NC(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O5/c1-6-4-7(13)8(5-9(6)16(20)21)14-11(19)15-12(2,3)10(17)18/h4-5H,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyIKJUHNOVLVLGRG-UHFFFAOYSA-N
XLogP2.65
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
CID 75503857
3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
CID 104815395
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
CID 75477163
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide
CID 104696606
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
2-[(2-bromophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266140

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid (CID 104815405) is 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid is Cc1cc(Br)c(NC(=O)NC(C)(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is IKJUHNOVLVLGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O5/c1-6-4-7(13)8(5-9(6)16(20)21)14-11(19)15-12(2,3)10(17)18/h4-5H,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid?
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 360.16 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 104815405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).