3-methoxy-2-(2-nitroanilino)propanoic acid

C10H12N2O5 — CID 81077702

IUPAC3-methoxy-2-(2-nitroanilino)propanoic acid
SMILESCOCC(Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12N2O5/c1-17-6-8(10(13)14)11-7-4-2-3-5-9(7)12(15)16/h2-5,8,11H,6H2,1H3,(H,13,14)
InChIKeyKUAULTZQULAYLA-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.11
Rot. Bonds6

About 3-methoxy-2-(2-nitroanilino)propanoic acid

3-methoxy-2-(2-nitroanilino)propanoic acid (PubChem CID 81077702) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-methoxy-2-(2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-nitroanilino)propanoic acid
PubChem CID81077702
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name3-methoxy-2-(2-nitroanilino)propanoic acid
SMILESCOCC(Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12N2O5/c1-17-6-8(10(13)14)11-7-4-2-3-5-9(7)12(15)16/h2-5,8,11H,6H2,1H3,(H,13,14)
InChIKeyKUAULTZQULAYLA-UHFFFAOYSA-N
XLogP1.11
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.11
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

4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952
3-methoxy-2-[2-(2-methoxyethyl)anilino]propanoic acid
CID 103268791
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81395438
N-(2-methoxyethoxy)-2-nitroaniline
CID 118026256
2-(2-nitroanilino)-2-phenylethanol
CID 24950496
methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
CID 46848691

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-nitroanilino)propanoic acid?
The IUPAC name of 3-methoxy-2-(2-nitroanilino)propanoic acid (CID 81077702) is 3-methoxy-2-(2-nitroanilino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(2-nitroanilino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(2-nitroanilino)propanoic acid is COCC(Nc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-methoxy-2-(2-nitroanilino)propanoic acid?
The InChIKey is KUAULTZQULAYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-17-6-8(10(13)14)11-7-4-2-3-5-9(7)12(15)16/h2-5,8,11H,6H2,1H3,(H,13,14).
What are the key properties of 3-methoxy-2-(2-nitroanilino)propanoic acid?
3-methoxy-2-(2-nitroanilino)propanoic acid has a molecular weight of 240.22 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-nitroanilino)propanoic acid is sourced from PubChem (CID 81077702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).