2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid

C11H13N3O5 — CID 43465699

IUPAC2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
SMILESCc1cc([N+](=O)[O-])ccc1NCC(=O)NCC(=O)O
InChIInChI=1S/C11H13N3O5/c1-7-4-8(14(18)19)2-3-9(7)12-5-10(15)13-6-11(16)17/h2-4,12H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyUAZBOMXBAIBIFI-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.52
Rot. Bonds6

About 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid

2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid (PubChem CID 43465699) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
PubChem CID43465699
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
SMILESCc1cc([N+](=O)[O-])ccc1NCC(=O)NCC(=O)O
InChIInChI=1S/C11H13N3O5/c1-7-4-8(14(18)19)2-3-9(7)12-5-10(15)13-6-11(16)17/h2-4,12H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyUAZBOMXBAIBIFI-UHFFFAOYSA-N
XLogP0.52
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.52
H-Bond Donors ≤ 53
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

N-(furan-2-ylmethyl)-2-(2-methyl-4-nitroanilino)acetamide
CID 78815640
2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 103591117
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-(2,4-dinitroanilino)-N-ethylacetamide
CID 60653895
2-(4-fluoro-2-methylanilino)-N-(4-nitrophenyl)acetamide
CID 9106237
2-(2,4-dimethylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9081065
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 110923536
N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
CID 115671732
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid (CID 43465699) is 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid is Cc1cc([N+](=O)[O-])ccc1NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid?
The InChIKey is UAZBOMXBAIBIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-7-4-8(14(18)19)2-3-9(7)12-5-10(15)13-6-11(16)17/h2-4,12H,5-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid?
2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid has a molecular weight of 267.24 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid is sourced from PubChem (CID 43465699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).