3-(3-methoxy-5-nitroanilino)propanoic acid

C10H12N2O5 — CID 80737966

IUPAC3-(3-methoxy-5-nitroanilino)propanoic acid
SMILESCOc1cc(NCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-17-9-5-7(11-3-2-10(13)14)4-8(6-9)12(15)16/h4-6,11H,2-3H2,1H3,(H,13,14)
InChIKeySVCHMMJACYARMV-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.49
Rot. Bonds6

About 3-(3-methoxy-5-nitroanilino)propanoic acid

3-(3-methoxy-5-nitroanilino)propanoic acid (PubChem CID 80737966) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-(3-methoxy-5-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-5-nitroanilino)propanoic acid
PubChem CID80737966
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name3-(3-methoxy-5-nitroanilino)propanoic acid
SMILESCOc1cc(NCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-17-9-5-7(11-3-2-10(13)14)4-8(6-9)12(15)16/h4-6,11H,2-3H2,1H3,(H,13,14)
InChIKeySVCHMMJACYARMV-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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'}

Analyze 3-(3-methoxy-5-nitroanilino)propanoic 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

methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-nitroanilino)propanoic acid?
The IUPAC name of 3-(3-methoxy-5-nitroanilino)propanoic acid (CID 80737966) is 3-(3-methoxy-5-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(3-methoxy-5-nitroanilino)propanoic acid?
The canonical SMILES for 3-(3-methoxy-5-nitroanilino)propanoic acid is COc1cc(NCCC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methoxy-5-nitroanilino)propanoic acid?
The InChIKey is SVCHMMJACYARMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-17-9-5-7(11-3-2-10(13)14)4-8(6-9)12(15)16/h4-6,11H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(3-methoxy-5-nitroanilino)propanoic acid?
3-(3-methoxy-5-nitroanilino)propanoic acid has a molecular weight of 240.22 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-nitroanilino)propanoic acid is sourced from PubChem (CID 80737966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).