3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid

C13H15N3O4 — CID 84748432

IUPAC3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-2-15(7-6-13(17)18)12(9-14)10-4-3-5-11(8-10)16(19)20/h3-5,8,12H,2,6-7H2,1H3,(H,17,18)
InChIKeyYSMLNLDHDFFOLK-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.96
Rot. Bonds7

About 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid

3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid (PubChem CID 84748432) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
PubChem CID84748432
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-2-15(7-6-13(17)18)12(9-14)10-4-3-5-11(8-10)16(19)20/h3-5,8,12H,2,6-7H2,1H3,(H,17,18)
InChIKeyYSMLNLDHDFFOLK-UHFFFAOYSA-N
XLogP1.96
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.96
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

3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84757943
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
CID 84757946
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
2-(diethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 43802702

Frequently Asked Questions

What is the IUPAC name of 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid (CID 84748432) is 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid?
The InChIKey is YSMLNLDHDFFOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-15(7-6-13(17)18)12(9-14)10-4-3-5-11(8-10)16(19)20/h3-5,8,12H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid?
3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid is sourced from PubChem (CID 84748432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).