methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate

C14H15N3O4 — CID 104714066

IUPACmethyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C#N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15N3O4/c1-21-14(18)11-4-6-16(7-5-11)13-8-10(9-15)2-3-12(13)17(19)20/h2-3,8,11H,4-7H2,1H3
InChIKeyWILDLFCGJKPXIU-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.86
Rot. Bonds3

About methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate

methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 104714066) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
PubChem CID104714066
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namemethyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C#N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15N3O4/c1-21-14(18)11-4-6-16(7-5-11)13-8-10(9-15)2-3-12(13)17(19)20/h2-3,8,11H,4-7H2,1H3
InChIKeyWILDLFCGJKPXIU-UHFFFAOYSA-N
XLogP1.86
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
(4-cyano-2-methoxyphenyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 26892015
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
2-[4-(5-cyano-2-nitrophenyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 133478487

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate (CID 104714066) is methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(C#N)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is WILDLFCGJKPXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-21-14(18)11-4-6-16(7-5-11)13-8-10(9-15)2-3-12(13)17(19)20/h2-3,8,11H,4-7H2,1H3.
What are the key properties of methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate?
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 104714066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).