3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid

C13H15N3O4 — CID 84757943

IUPAC3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O4/c1-2-15(8-7-13(17)18)12(9-14)10-3-5-11(6-4-10)16(19)20/h3-6,12H,2,7-8H2,1H3,(H,17,18)
InChIKeyCDCHJIQURGCSFE-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.96
Rot. Bonds7

About 3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid

3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid (PubChem CID 84757943) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
PubChem CID84757943
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O4/c1-2-15(8-7-13(17)18)12(9-14)10-3-5-11(6-4-10)16(19)20/h3-6,12H,2,7-8H2,1H3,(H,17,18)
InChIKeyCDCHJIQURGCSFE-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-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84748432
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
CID 84757946
2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757552
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
CID 84757783
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255

Frequently Asked Questions

What is the IUPAC name of 3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid (CID 84757943) is 3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid?
The InChIKey is CDCHJIQURGCSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-15(8-7-13(17)18)12(9-14)10-3-5-11(6-4-10)16(19)20/h3-6,12H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid?
3-[[cyano-(4-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-(4-nitrophenyl)methyl]-ethylamino]propanoic acid is sourced from PubChem (CID 84757943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).