2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid

C12H14N2O5 — CID 54901306

IUPAC2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-3-13(7-10(15)16)12(17)9-6-4-5-8(2)11(9)14(18)19/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeySSHWYMGQOIIFQJ-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.45
Rot. Bonds5

About 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid

2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid (PubChem CID 54901306) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
PubChem CID54901306
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-3-13(7-10(15)16)12(17)9-6-4-5-8(2)11(9)14(18)19/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeySSHWYMGQOIIFQJ-UHFFFAOYSA-N
XLogP1.45
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
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

N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide
CID 78971101
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62818222
N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-ethyl-3-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135848570
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
2-[ethyl-(3-fluoro-2-methylbenzoyl)amino]acetic acid
CID 122107483
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524
2-[(2,3-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901309
silver 3-methyl-2-nitrobenzoate
CID 162078770
2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
CID 114041433

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid (CID 54901306) is 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid is CCN(CC(=O)O)C(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid?
The InChIKey is SSHWYMGQOIIFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-3-13(7-10(15)16)12(17)9-6-4-5-8(2)11(9)14(18)19/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid?
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid has a molecular weight of 266.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 54901306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).