(1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile

C15H13N — CID 98163757

IUPAC(1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@@H]13
InChIInChI=1S/C15H13N/c16-6-7-1-2-10-11(5-7)12-8-3-4-9(8)13-14(10)15(12)13/h1-2,5,8-9,12-15H,3-4H2/t8-,9+,12+,13-,14-,15+/m1/s1
InChIKeyUAMXDFMEEJJIGE-NMVPSPRLSA-N
MW207.28 g/mol
LogP3.02
Rot. Bonds

About (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile

(1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile (PubChem CID 98163757) has the molecular formula C15H13N and a molecular weight of 207.28 g/mol. Its IUPAC name is (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile
PubChem CID98163757
Molecular FormulaC15H13N
Molecular Weight207.28 g/mol
Exact Mass207.10
IUPAC Name(1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@@H]13
InChIInChI=1S/C15H13N/c16-6-7-1-2-10-11(5-7)12-8-3-4-9(8)13-14(10)15(12)13/h1-2,5,8-9,12-15H,3-4H2/t8-,9+,12+,13-,14-,15+/m1/s1
InChIKeyUAMXDFMEEJJIGE-NMVPSPRLSA-N
XLogP3.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}

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Related Compounds

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(3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
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8-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 57278272
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CID 154531997
3-methyl-4-(oxan-3-yl)benzonitrile
CID 146347035
azane;benzene-1,4-dicarbonitrile
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CID 118469335
3-chloro-4-pyrrolidin-3-ylbenzonitrile
CID 84779303
2-(4-cyano-2-cyclopropylphenoxy)acetic acid
CID 118394569

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile?
The IUPAC name of (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile (CID 98163757) is (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile.
What is the SMILES notation for (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile?
The canonical SMILES for (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile is N#Cc1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@@H]13.
What is the InChIKey of (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile?
The InChIKey is UAMXDFMEEJJIGE-NMVPSPRLSA-N. The full InChI is InChI=1S/C15H13N/c16-6-7-1-2-10-11(5-7)12-8-3-4-9(8)13-14(10)15(12)13/h1-2,5,8-9,12-15H,3-4H2/t8-,9+,12+,13-,14-,15+/m1/s1.
What are the key properties of (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile?
(1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10R,13S,14S)-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-triene-6-carbonitrile is sourced from PubChem (CID 98163757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).