3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid

C11H12N4O4 — CID 82309964

IUPAC3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)c1ccc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C11H12N4O4/c1-8(11(16)17)7-14(5-4-12)10-3-2-9(6-13-10)15(18)19/h2-3,6,8H,5,7H2,1H3,(H,16,17)
InChIKeyQDGNLAJAJURLRE-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.04
Rot. Bonds6

About 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid

3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid (PubChem CID 82309964) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
PubChem CID82309964
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)c1ccc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C11H12N4O4/c1-8(11(16)17)7-14(5-4-12)10-3-2-9(6-13-10)15(18)19/h2-3,6,8H,5,7H2,1H3,(H,16,17)
InChIKeyQDGNLAJAJURLRE-UHFFFAOYSA-N
XLogP1.04
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
CID 82309780
3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82310195
3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
CID 82318541
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
CID 82310520
3-[ethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 66279259
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82309877
3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82317128
2-[(5-nitro-2-pyridinyl)-prop-2-enylamino]acetic acid
CID 79265032
3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82319223
2-[ethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 55124080
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787

Frequently Asked Questions

What is the IUPAC name of 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid (CID 82309964) is 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid is CC(CN(CC#N)c1ccc([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid?
The InChIKey is QDGNLAJAJURLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-8(11(16)17)7-14(5-4-12)10-3-2-9(6-13-10)15(18)19/h2-3,6,8H,5,7H2,1H3,(H,16,17).
What are the key properties of 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid?
3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid has a molecular weight of 264.24 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82309964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).