4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid

C12H16N2O5 — CID 114041438

IUPAC4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid
SMILESCOCCC(Nc1cccc(C)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O5/c1-8-4-3-5-9(11(8)14(17)18)13-10(12(15)16)6-7-19-2/h3-5,10,13H,6-7H2,1-2H3,(H,15,16)
InChIKeyCEOPKRFUTMNAAE-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.80
Rot. Bonds7

About 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid

4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid (PubChem CID 114041438) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid
PubChem CID114041438
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid
SMILESCOCCC(Nc1cccc(C)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O5/c1-8-4-3-5-9(11(8)14(17)18)13-10(12(15)16)6-7-19-2/h3-5,10,13H,6-7H2,1-2H3,(H,15,16)
InChIKeyCEOPKRFUTMNAAE-UHFFFAOYSA-N
XLogP1.80
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.80
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

3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62478996
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid
CID 79513203
4-(3-methyl-2-nitroanilino)pentan-2-ol
CID 102606014
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012309
2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methoxybutanoic acid
CID 79827232
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
CID 102605128

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid?
The IUPAC name of 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid (CID 114041438) is 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid is COCCC(Nc1cccc(C)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid?
The InChIKey is CEOPKRFUTMNAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8-4-3-5-9(11(8)14(17)18)13-10(12(15)16)6-7-19-2/h3-5,10,13H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid?
4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 114041438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).