2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid

C10H11ClN2O4 — CID 54949262

IUPAC2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
SMILESCCN(CC(=O)O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O4/c1-2-12(6-10(14)15)9-4-3-7(13(16)17)5-8(9)11/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyLVOBLOFRBNERGH-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.16
Rot. Bonds5

About 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid

2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid (PubChem CID 54949262) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
PubChem CID54949262
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
SMILESCCN(CC(=O)O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O4/c1-2-12(6-10(14)15)9-4-3-7(13(16)17)5-8(9)11/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyLVOBLOFRBNERGH-UHFFFAOYSA-N
XLogP2.16
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
CID 82319267
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245660
2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline
CID 133439166
2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
CID 54900187
2-(2-amino-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 62508624
2-[2-chloro-N-(2-methoxyethyl)-4-nitroanilino]ethanol
CID 115672534
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
2-(4-chloro-N-ethyl-2-methylanilino)acetic acid
CID 83560488
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
CID 61448850

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid?
The IUPAC name of 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid (CID 54949262) is 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid.
What is the SMILES notation for 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid?
The canonical SMILES for 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid is CCN(CC(=O)O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid?
The InChIKey is LVOBLOFRBNERGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-2-12(6-10(14)15)9-4-3-7(13(16)17)5-8(9)11/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid?
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid has a molecular weight of 258.66 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid is sourced from PubChem (CID 54949262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).