(1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile

C16H23N — CID 25179735

IUPAC(1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile
SMILESC[C@H]1CCCC2=C[C@H](C#N)[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C16H23N/c1-10-6-5-7-12-8-11(9-17)13-14(15(13,2)3)16(10,12)4/h8,10-11,13-14H,5-7H2,1-4H3/t10-,11+,13-,14+,16+/m0/s1
InChIKeyCHWSGROQUOSJCE-OYCUPVHPSA-N
MW229.37 g/mol
LogP4.16
Rot. Bonds

About (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile

(1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile (PubChem CID 25179735) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name(1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile
PubChem CID25179735
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name(1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile
SMILESC[C@H]1CCCC2=C[C@H](C#N)[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C16H23N/c1-10-6-5-7-12-8-11(9-17)13-14(15(13,2)3)16(10,12)4/h8,10-11,13-14H,5-7H2,1-4H3/t10-,11+,13-,14+,16+/m0/s1
InChIKeyCHWSGROQUOSJCE-OYCUPVHPSA-N
XLogP4.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile?
The IUPAC name of (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile (CID 25179735) is (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile.
What is the SMILES notation for (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile?
The canonical SMILES for (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile is C[C@H]1CCCC2=C[C@H](C#N)[C@H]3[C@H](C3(C)C)[C@@]21C.
What is the InChIKey of (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile?
The InChIKey is CHWSGROQUOSJCE-OYCUPVHPSA-N. The full InChI is InChI=1S/C16H23N/c1-10-6-5-7-12-8-11(9-17)13-14(15(13,2)3)16(10,12)4/h8,10-11,13-14H,5-7H2,1-4H3/t10-,11+,13-,14+,16+/m0/s1.
What are the key properties of (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile?
(1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile has a molecular weight of 229.37 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile is sourced from PubChem (CID 25179735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).