(2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile

C15H13N3 — CID 58906728

IUPAC(2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile
SMILESN#Cc1n[nH]c2c1C[C@H]1[C@H](Cc3ccccc3)[C@@H]21
InChIInChI=1S/C15H13N3/c16-8-13-12-7-11-10(14(11)15(12)18-17-13)6-9-4-2-1-3-5-9/h1-5,10-11,14H,6-7H2,(H,17,18)/t10-,11-,14+/m0/s1
InChIKeyVEUMACFREOWOAT-COPLHBTASA-N
MW235.29 g/mol
LogP2.41
Rot. Bonds2

About (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile

(2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile (PubChem CID 58906728) has the molecular formula C15H13N3 and a molecular weight of 235.29 g/mol. Its IUPAC name is (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile
PubChem CID58906728
Molecular FormulaC15H13N3
Molecular Weight235.29 g/mol
Exact Mass235.11
IUPAC Name(2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile
SMILESN#Cc1n[nH]c2c1C[C@H]1[C@H](Cc3ccccc3)[C@@H]21
InChIInChI=1S/C15H13N3/c16-8-13-12-7-11-10(14(11)15(12)18-17-13)6-9-4-2-1-3-5-9/h1-5,10-11,14H,6-7H2,(H,17,18)/t10-,11-,14+/m0/s1
InChIKeyVEUMACFREOWOAT-COPLHBTASA-N
XLogP2.41
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile?
The IUPAC name of (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile (CID 58906728) is (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile.
What is the SMILES notation for (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile?
The canonical SMILES for (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile is N#Cc1n[nH]c2c1C[C@H]1[C@H](Cc3ccccc3)[C@@H]21.
What is the InChIKey of (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile?
The InChIKey is VEUMACFREOWOAT-COPLHBTASA-N. The full InChI is InChI=1S/C15H13N3/c16-8-13-12-7-11-10(14(11)15(12)18-17-13)6-9-4-2-1-3-5-9/h1-5,10-11,14H,6-7H2,(H,17,18)/t10-,11-,14+/m0/s1.
What are the key properties of (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile?
(2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonitrile is sourced from PubChem (CID 58906728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).