6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid

C11H13N3O4 — CID 113498631

IUPAC6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESC=C(C)CN(C)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-7(2)6-13(3)10-9(14(17)18)4-8(5-12-10)11(15)16/h4-5H,1,6H2,2-3H3,(H,15,16)
InChIKeySAAXCLPCJJHSLT-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.70
Rot. Bonds5

About 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid

6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 113498631) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID113498631
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESC=C(C)CN(C)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-7(2)6-13(3)10-9(14(17)18)4-8(5-12-10)11(15)16/h4-5H,1,6H2,2-3H3,(H,15,16)
InChIKeySAAXCLPCJJHSLT-UHFFFAOYSA-N
XLogP1.70
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
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

6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81441318
6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447197
6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448116
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
6-[(2-hydroxycyclohexyl)-methylamino]-5-nitropyridine-3-carboxylic acid
CID 102632500
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61455761
6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81448193
6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470406
ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 58324474

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid (CID 113498631) is 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid is C=C(C)CN(C)c1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is SAAXCLPCJJHSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7(2)6-13(3)10-9(14(17)18)4-8(5-12-10)11(15)16/h4-5H,1,6H2,2-3H3,(H,15,16).
What are the key properties of 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid?
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 113498631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).