2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid

C10H13N3O4 — CID 55007246

IUPAC2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
SMILESCC(CN(C)c1ccncc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H13N3O4/c1-7(10(14)15)6-12(2)8-3-4-11-5-9(8)13(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyJBUOCBWBJJGVAF-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.15
Rot. Bonds5

About 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid

2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid (PubChem CID 55007246) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
PubChem CID55007246
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
SMILESCC(CN(C)c1ccncc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H13N3O4/c1-7(10(14)15)6-12(2)8-3-4-11-5-9(8)13(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyJBUOCBWBJJGVAF-UHFFFAOYSA-N
XLogP1.15
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.15
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

2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 63064145
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid
CID 114995663
2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
CID 103079285
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
CID 66280015
2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
CID 62818391
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
2-methyl-3-[methyl-(5-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064647
3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122065020
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
CID 63228305

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid (CID 55007246) is 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid is CC(CN(C)c1ccncc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid?
The InChIKey is JBUOCBWBJJGVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-7(10(14)15)6-12(2)8-3-4-11-5-9(8)13(16)17/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid?
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 55007246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).