2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid

C11H12N2O5 — CID 23740155

IUPAC2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid
SMILESCc1cc(C(=O)NCC(=O)O)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-6-3-8(11(16)12-5-9(14)15)4-7(2)10(6)13(17)18/h3-4H,5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyLFWSIJYMUWKYHC-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.03
Rot. Bonds4

About 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid

2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid (PubChem CID 23740155) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid
PubChem CID23740155
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid
SMILESCc1cc(C(=O)NCC(=O)O)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-6-3-8(11(16)12-5-9(14)15)4-7(2)10(6)13(17)18/h3-4H,5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyLFWSIJYMUWKYHC-UHFFFAOYSA-N
XLogP1.03
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.03
H-Bond Donors ≤ 52
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

2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid
CID 44585321
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
2-[(2,3,5,6-tetramethylbenzoyl)amino]acetic acid
CID 82476162
3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 119221379
2-[[2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetyl]amino]acetic acid
CID 83269694
2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid
CID 140974704
2-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]acetic acid
CID 24711531
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid (CID 23740155) is 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid is Cc1cc(C(=O)NCC(=O)O)cc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid?
The InChIKey is LFWSIJYMUWKYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-6-3-8(11(16)12-5-9(14)15)4-7(2)10(6)13(17)18/h3-4H,5H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid?
2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid has a molecular weight of 252.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 23740155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).