3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid

C13H15N3O4 — CID 104717320

IUPAC3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
SMILESCC(C)N(CCC(=O)O)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-9(2)15(7-6-12(17)18)11-5-3-4-10(8-14)13(11)16(19)20/h3-5,9H,6-7H2,1-2H3,(H,17,18)
InChIKeyFEVPACANKZDRGZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.16
Rot. Bonds6

About 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid

3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid (PubChem CID 104717320) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
PubChem CID104717320
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
SMILESCC(C)N(CCC(=O)O)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-9(2)15(7-6-12(17)18)11-5-3-4-10(8-14)13(11)16(19)20/h3-5,9H,6-7H2,1-2H3,(H,17,18)
InChIKeyFEVPACANKZDRGZ-UHFFFAOYSA-N
XLogP2.16
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
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

ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
CID 104720161
3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
CID 113332074
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile
CID 104717472
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid
CID 81274416
3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 64588348

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid (CID 104717320) is 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid is CC(C)N(CCC(=O)O)c1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid?
The InChIKey is FEVPACANKZDRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9(2)15(7-6-12(17)18)11-5-3-4-10(8-14)13(11)16(19)20/h3-5,9H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid?
3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 104717320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).