(1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile

C13H8N4 — CID 134979367

IUPAC(1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
SMILESN#CC1(C#N)[C@@H]2C3C4CC2[C@H](C43)C1(C#N)C#N
InChIInChI=1S/C13H8N4/c14-2-12(3-15)10-7-1-6-8(10)9(6)11(7)13(12,4-16)5-17/h6-11H,1H2/t6?,7?,8?,9?,10-,11+
InChIKeyGLTWQRWKUMNHFV-YZGMSDOFSA-N
MW220.23 g/mol
LogP1.20
Rot. Bonds

About (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile

(1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile (PubChem CID 134979367) has the molecular formula C13H8N4 and a molecular weight of 220.23 g/mol. Its IUPAC name is (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile.

Molecular Properties

Compound Name(1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
PubChem CID134979367
Molecular FormulaC13H8N4
Molecular Weight220.23 g/mol
Exact Mass220.07
IUPAC Name(1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
SMILESN#CC1(C#N)[C@@H]2C3C4CC2[C@H](C43)C1(C#N)C#N
InChIInChI=1S/C13H8N4/c14-2-12(3-15)10-7-1-6-8(10)9(6)11(7)13(12,4-16)5-17/h6-11H,1H2/t6?,7?,8?,9?,10-,11+
InChIKeyGLTWQRWKUMNHFV-YZGMSDOFSA-N
XLogP1.20
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

heptacyclo[8.4.0.02,12.03,8.04,6.05,9.011,13]tetradecane-2,10-diol
CID 14762495
4-chloropentacyclo[4.3.0.02,5.03,8.04,7]nonane
CID 10397012
(1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
CID 98044613
4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile
CID 117062682
octacyclo[6.6.0.01,9.02,6.03,13.04,11.05,9.010,14]tetradecane
CID 134899170
(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
CID 99733172
[(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol
CID 124791229
(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile
CID 125035566
spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,2,3,3-tetracarbonitrile
CID 23270799
pentacyclo[5.1.0.02,4.03,5.06,8]octane-3,7-dicarbonitrile
CID 15048985
(3R,5S,7R,9S,10S,12R,16R,18S,20R,22S,23S,25R)-dodecacyclo[12.12.0.01,6.02,23.03,20.05,18.07,16.09,26.010,15.012,25.013,22.014,19]hexacosane
CID 163021174
(1R,2R,3R,4R,6R,7S,8R,9S,10R,12S)-4-(trichloromethyl)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 98043608

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile?
The IUPAC name of (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile (CID 134979367) is (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile.
What is the SMILES notation for (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile?
The canonical SMILES for (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile is N#CC1(C#N)[C@@H]2C3C4CC2[C@H](C43)C1(C#N)C#N.
What is the InChIKey of (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile?
The InChIKey is GLTWQRWKUMNHFV-YZGMSDOFSA-N. The full InChI is InChI=1S/C13H8N4/c14-2-12(3-15)10-7-1-6-8(10)9(6)11(7)13(12,4-16)5-17/h6-11H,1H2/t6?,7?,8?,9?,10-,11+.
What are the key properties of (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile?
(1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile has a molecular weight of 220.23 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile is sourced from PubChem (CID 134979367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).