(1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile

C13H17N — CID 134993341

IUPAC(1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile
SMILESCC1=CCC[C@]2(C)CC[C@]3(C#N)C[C@@]123
InChIInChI=1S/C13H17N/c1-10-4-3-5-11(2)6-7-12(9-14)8-13(10,11)12/h4H,3,5-8H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyBVLIWBZKSFIQEJ-JHJVBQTASA-N
MW187.29 g/mol
LogP3.43
Rot. Bonds

About (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile

(1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile (PubChem CID 134993341) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile.

Molecular Properties

Compound Name(1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile
PubChem CID134993341
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile
SMILESCC1=CCC[C@]2(C)CC[C@]3(C#N)C[C@@]123
InChIInChI=1S/C13H17N/c1-10-4-3-5-11(2)6-7-12(9-14)8-13(10,11)12/h4H,3,5-8H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyBVLIWBZKSFIQEJ-JHJVBQTASA-N
XLogP3.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile?
The IUPAC name of (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile (CID 134993341) is (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile.
What is the SMILES notation for (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile?
The canonical SMILES for (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile is CC1=CCC[C@]2(C)CC[C@]3(C#N)C[C@@]123.
What is the InChIKey of (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile?
The InChIKey is BVLIWBZKSFIQEJ-JHJVBQTASA-N. The full InChI is InChI=1S/C13H17N/c1-10-4-3-5-11(2)6-7-12(9-14)8-13(10,11)12/h4H,3,5-8H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile?
(1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile has a molecular weight of 187.29 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aR,7aS)-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-cyclopropa[i]indene-1a-carbonitrile is sourced from PubChem (CID 134993341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).