1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid

C14H15N3O4 — CID 107070169

IUPAC1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1C(=O)O
InChIInChI=1S/C14H15N3O4/c1-9-3-2-6-16(13(9)14(18)19)11-4-5-12(17(20)21)10(7-11)8-15/h4-5,7,9,13H,2-3,6H2,1H3,(H,18,19)
InChIKeyIOYAQRUKWNKCEC-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.16
Rot. Bonds3

About 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid

1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107070169) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107070169
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1C(=O)O
InChIInChI=1S/C14H15N3O4/c1-9-3-2-6-16(13(9)14(18)19)11-4-5-12(17(20)21)10(7-11)8-15/h4-5,7,9,13H,2-3,6H2,1H3,(H,18,19)
InChIKeyIOYAQRUKWNKCEC-UHFFFAOYSA-N
XLogP2.16
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.16
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

5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776506
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 103195603
5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile
CID 115500527
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 125138190
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid (CID 107070169) is 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid is CC1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1C(=O)O.
What is the InChIKey of 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is IOYAQRUKWNKCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9-3-2-6-16(13(9)14(18)19)11-4-5-12(17(20)21)10(7-11)8-15/h4-5,7,9,13H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid?
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107070169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).