2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid

C11H12N2O6 — CID 112648632

IUPAC2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
SMILESCc1cc(N(CC(=O)O)CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c1-7-2-8(4-9(3-7)13(18)19)12(5-10(14)15)6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyOIRBGWOERNAIRM-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.88
Rot. Bonds6

About 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid

2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid (PubChem CID 112648632) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
PubChem CID112648632
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
SMILESCc1cc(N(CC(=O)O)CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c1-7-2-8(4-9(3-7)13(18)19)12(5-10(14)15)6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyOIRBGWOERNAIRM-UHFFFAOYSA-N
XLogP0.88
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
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

2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid
CID 112648661
ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649677
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107484511
2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 115736036
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid
CID 80743177
ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate
CID 112649684
N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline
CID 115981547
(3-methyl-5-nitrophenyl)methanol
CID 14033015

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid (CID 112648632) is 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid is Cc1cc(N(CC(=O)O)CC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid?
The InChIKey is OIRBGWOERNAIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-7-2-8(4-9(3-7)13(18)19)12(5-10(14)15)6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid?
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid has a molecular weight of 268.23 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid is sourced from PubChem (CID 112648632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).