3-(3-nitroanilino)propanoic acid

C9H10N2O4 — CID 3428930

IUPAC3-(3-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c12-9(13)4-5-10-7-2-1-3-8(6-7)11(14)15/h1-3,6,10H,4-5H2,(H,12,13)
InChIKeyIZZCWSDYYODXRI-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.48
Rot. Bonds5

About 3-(3-nitroanilino)propanoic acid

3-(3-nitroanilino)propanoic acid (PubChem CID 3428930) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-(3-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-nitroanilino)propanoic acid
PubChem CID3428930
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name3-(3-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c12-9(13)4-5-10-7-2-1-3-8(6-7)11(14)15/h1-3,6,10H,4-5H2,(H,12,13)
InChIKeyIZZCWSDYYODXRI-UHFFFAOYSA-N
XLogP1.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitroanilino)propanamide
CID 21238871
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one
CID 5178727
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
1-(3-nitroanilino)propan-2-one
CID 141021170
3-(3-nitroanilino)propanal
CID 174734242
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid
CID 22460636
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitroanilino)propanoic acid?
The IUPAC name of 3-(3-nitroanilino)propanoic acid (CID 3428930) is 3-(3-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(3-nitroanilino)propanoic acid?
The canonical SMILES for 3-(3-nitroanilino)propanoic acid is O=C(O)CCNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitroanilino)propanoic acid?
The InChIKey is IZZCWSDYYODXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-9(13)4-5-10-7-2-1-3-8(6-7)11(14)15/h1-3,6,10H,4-5H2,(H,12,13).
What are the key properties of 3-(3-nitroanilino)propanoic acid?
3-(3-nitroanilino)propanoic acid has a molecular weight of 210.19 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitroanilino)propanoic acid is sourced from PubChem (CID 3428930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).