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

C11H14N2O5 — CID 54900187

IUPAC2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
SMILESCCN(CC(=O)O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-3-12(7-11(14)15)9-5-4-8(18-2)6-10(9)13(16)17/h4-6H,3,7H2,1-2H3,(H,14,15)
InChIKeyOTQMAZSVWGIJGH-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.51
Rot. Bonds6

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

2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid (PubChem CID 54900187) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
PubChem CID54900187
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
SMILESCCN(CC(=O)O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-3-12(7-11(14)15)9-5-4-8(18-2)6-10(9)13(16)17/h4-6H,3,7H2,1-2H3,(H,14,15)
InChIKeyOTQMAZSVWGIJGH-UHFFFAOYSA-N
XLogP1.51
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(4-methoxyphenyl)acetamide
CID 9113931
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
2-(N-ethyl-2-nitroanilino)-N-(3-methoxyphenyl)acetamide
CID 7410350
ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid?
The IUPAC name of 2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid (CID 54900187) is 2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid is CCN(CC(=O)O)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid?
The InChIKey is OTQMAZSVWGIJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-3-12(7-11(14)15)9-5-4-8(18-2)6-10(9)13(16)17/h4-6H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid?
2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid has a molecular weight of 254.24 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid is sourced from PubChem (CID 54900187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).