methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate

C13H16N4O4 — CID 62099894

IUPACmethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
SMILESCCCC(C)(Nc1ncc([N+](=O)[O-])cc1C#N)C(=O)OC
InChIInChI=1S/C13H16N4O4/c1-4-5-13(2,12(18)21-3)16-11-9(7-14)6-10(8-15-11)17(19)20/h6,8H,4-5H2,1-3H3,(H,15,16)
InChIKeyZEJQYTNYKOPUQR-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.01
Rot. Bonds6

About methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate

methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate (PubChem CID 62099894) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
PubChem CID62099894
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Namemethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
SMILESCCCC(C)(Nc1ncc([N+](=O)[O-])cc1C#N)C(=O)OC
InChIInChI=1S/C13H16N4O4/c1-4-5-13(2,12(18)21-3)16-11-9(7-14)6-10(8-15-11)17(19)20/h6,8H,4-5H2,1-3H3,(H,15,16)
InChIKeyZEJQYTNYKOPUQR-UHFFFAOYSA-N
XLogP2.01
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097168
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
methyl 2-methyl-2-(2-methyl-4-nitroanilino)pentanoate
CID 62004558
2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61064039
methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
CID 115981661
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate
CID 55078801
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate (CID 62099894) is methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate is CCCC(C)(Nc1ncc([N+](=O)[O-])cc1C#N)C(=O)OC.
What is the InChIKey of methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate?
The InChIKey is ZEJQYTNYKOPUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-4-5-13(2,12(18)21-3)16-11-9(7-14)6-10(8-15-11)17(19)20/h6,8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate?
methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate has a molecular weight of 292.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate is sourced from PubChem (CID 62099894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).