2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile

C17H20N2O2 — CID 103193771

IUPAC2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile
SMILESN#CC1(c2ccc([N+](=O)[O-])cc2)CC2(CCCCCC2)C1
InChIInChI=1S/C17H20N2O2/c18-13-17(14-5-7-15(8-6-14)19(20)21)11-16(12-17)9-3-1-2-4-10-16/h5-8H,1-4,9-12H2
InChIKeyAIJMUUDONINZIG-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.49
Rot. Bonds2

About 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile

2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile (PubChem CID 103193771) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile
PubChem CID103193771
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile
SMILESN#CC1(c2ccc([N+](=O)[O-])cc2)CC2(CCCCCC2)C1
InChIInChI=1S/C17H20N2O2/c18-13-17(14-5-7-15(8-6-14)19(20)21)11-16(12-17)9-3-1-2-4-10-16/h5-8H,1-4,9-12H2
InChIKeyAIJMUUDONINZIG-UHFFFAOYSA-N
XLogP4.49
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(4-fluorophenyl)spiro[3.3]heptane-2-carbonitrile
CID 65009696
2-phenylspiro[3.3]heptane-2-carbonitrile
CID 65009327
4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid
CID 142762721
N-[4-(1-cyanocyclopentyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 21216723
3-tert-butyl-1-(4-nitrophenyl)cyclobutane-1-carbonitrile
CID 103193782
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
2-(3-nitrophenyl)spiro[3.5]nonan-2-amine
CID 103194032
2-(3-nitrophenyl)spiro[3.6]decan-2-amine
CID 103194041
2-(3-fluorophenyl)spiro[3.4]octane-2-carbonitrile
CID 65003209
2-(3-nitrophenyl)spiro[3.4]octan-2-amine
CID 103194024
2-(2-methylphenyl)spiro[3.5]nonane-2-carbonitrile
CID 65006560
1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene
CID 804648

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile?
The IUPAC name of 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile (CID 103193771) is 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile.
What is the SMILES notation for 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile?
The canonical SMILES for 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile is N#CC1(c2ccc([N+](=O)[O-])cc2)CC2(CCCCCC2)C1.
What is the InChIKey of 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile?
The InChIKey is AIJMUUDONINZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c18-13-17(14-5-7-15(8-6-14)19(20)21)11-16(12-17)9-3-1-2-4-10-16/h5-8H,1-4,9-12H2.
What are the key properties of 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile?
2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile is sourced from PubChem (CID 103193771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).