2-(4-methoxy-3-nitroanilino)propanoic acid

C10H12N2O5 — CID 113385258

IUPAC2-(4-methoxy-3-nitroanilino)propanoic acid
SMILESCOc1ccc(NC(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-6(10(13)14)11-7-3-4-9(17-2)8(5-7)12(15)16/h3-6,11H,1-2H3,(H,13,14)
InChIKeyKXWLRHOTYXFZGR-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.49
Rot. Bonds5

About 2-(4-methoxy-3-nitroanilino)propanoic acid

2-(4-methoxy-3-nitroanilino)propanoic acid (PubChem CID 113385258) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-(4-methoxy-3-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-nitroanilino)propanoic acid
PubChem CID113385258
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name2-(4-methoxy-3-nitroanilino)propanoic acid
SMILESCOc1ccc(NC(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-6(10(13)14)11-7-3-4-9(17-2)8(5-7)12(15)16/h3-6,11H,1-2H3,(H,13,14)
InChIKeyKXWLRHOTYXFZGR-UHFFFAOYSA-N
XLogP1.49
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.49
H-Bond Donors ≤ 52
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-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
(2R)-2-(2-methoxy-6-nitroanilino)propanoic acid
CID 129389955
N-(4-methoxy-3-nitrophenyl)propanamide
CID 2995377
2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
CID 66173740
phenyl N-(4-methoxy-3-nitrophenyl)carbamate
CID 12877201
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-nitroanilino)propanoic acid?
The IUPAC name of 2-(4-methoxy-3-nitroanilino)propanoic acid (CID 113385258) is 2-(4-methoxy-3-nitroanilino)propanoic acid.
What is the SMILES notation for 2-(4-methoxy-3-nitroanilino)propanoic acid?
The canonical SMILES for 2-(4-methoxy-3-nitroanilino)propanoic acid is COc1ccc(NC(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-3-nitroanilino)propanoic acid?
The InChIKey is KXWLRHOTYXFZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-6(10(13)14)11-7-3-4-9(17-2)8(5-7)12(15)16/h3-6,11H,1-2H3,(H,13,14).
What are the key properties of 2-(4-methoxy-3-nitroanilino)propanoic acid?
2-(4-methoxy-3-nitroanilino)propanoic acid has a molecular weight of 240.22 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-nitroanilino)propanoic acid is sourced from PubChem (CID 113385258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).