2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid

C12H15N3O4 — CID 82309780

IUPAC2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H15N3O4/c1-3-6-14(8-9(2)12(16)17)11-5-4-10(7-13-11)15(18)19/h3-5,7,9H,1,6,8H2,2H3,(H,16,17)
InChIKeyQTQVRFGDFDHJGD-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.70
Rot. Bonds7

About 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid

2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid (PubChem CID 82309780) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
PubChem CID82309780
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H15N3O4/c1-3-6-14(8-9(2)12(16)17)11-5-4-10(7-13-11)15(18)19/h3-5,7,9H,1,6,8H2,2H3,(H,16,17)
InChIKeyQTQVRFGDFDHJGD-UHFFFAOYSA-N
XLogP1.70
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82309964
2-[(5-nitro-2-pyridinyl)-prop-2-enylamino]acetic acid
CID 79265032
5-nitro-N-[(4-phenylphenyl)methyl]-N-prop-2-enylpyridin-2-amine
CID 67719635
3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82310195
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82317724
3-[ethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 66279259
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82309877
3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82317128
3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317679
N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine
CID 95968534

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid (CID 82309780) is 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid is C=CCN(CC(C)C(=O)O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid?
The InChIKey is QTQVRFGDFDHJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-6-14(8-9(2)12(16)17)11-5-4-10(7-13-11)15(18)19/h3-5,7,9H,1,6,8H2,2H3,(H,16,17).
What are the key properties of 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid?
2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid has a molecular weight of 265.27 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82309780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).