(3S)-heptane-1,3,7-tricarbonitrile

C10H13N3 — CID 167132993

IUPAC(3S)-heptane-1,3,7-tricarbonitrile
SMILESN#CCCCC[C@H](C#N)CCC#N
InChIInChI=1S/C10H13N3/c11-7-3-1-2-5-10(9-13)6-4-8-12/h10H,1-6H2/t10-/m0/s1
InChIKeyQBIOHSGAGJKBRZ-JTQLQIEISA-N
MW175.23 g/mol
LogP2.51
Rot. Bonds6

About (3S)-heptane-1,3,7-tricarbonitrile

(3S)-heptane-1,3,7-tricarbonitrile (PubChem CID 167132993) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is (3S)-heptane-1,3,7-tricarbonitrile.

Molecular Properties

Compound Name(3S)-heptane-1,3,7-tricarbonitrile
PubChem CID167132993
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name(3S)-heptane-1,3,7-tricarbonitrile
SMILESN#CCCCC[C@H](C#N)CCC#N
InChIInChI=1S/C10H13N3/c11-7-3-1-2-5-10(9-13)6-4-8-12/h10H,1-6H2/t10-/m0/s1
InChIKeyQBIOHSGAGJKBRZ-JTQLQIEISA-N
XLogP2.51
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecane-1,3,6,9,12-pentacarbonitrile
CID 170446647
undecane-1,3,6,9,11-pentacarbonitrile
CID 170446650
2-butylheptanedinitrile
CID 175152726
octane-1,3,5,8-tetracarbonitrile
CID 154124005
dodecane-1,4,6,9,12-pentacarbonitrile
CID 170446642
7-(2-cyanoethyl)tridecanedinitrile
CID 122418945
henicosanedinitrile
CID 87345062
6,6-diaminohexanenitrile
CID 19597239
3-(cyanomethyl)octanedinitrile
CID 122418868
6-methylheptanenitrile
CID 22036153
2-octyldodecanenitrile
CID 87721815
2-octadecylicosanenitrile
CID 89491101

Frequently Asked Questions

What is the IUPAC name of (3S)-heptane-1,3,7-tricarbonitrile?
The IUPAC name of (3S)-heptane-1,3,7-tricarbonitrile (CID 167132993) is (3S)-heptane-1,3,7-tricarbonitrile.
What is the SMILES notation for (3S)-heptane-1,3,7-tricarbonitrile?
The canonical SMILES for (3S)-heptane-1,3,7-tricarbonitrile is N#CCCCC[C@H](C#N)CCC#N.
What is the InChIKey of (3S)-heptane-1,3,7-tricarbonitrile?
The InChIKey is QBIOHSGAGJKBRZ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13N3/c11-7-3-1-2-5-10(9-13)6-4-8-12/h10H,1-6H2/t10-/m0/s1.
What are the key properties of (3S)-heptane-1,3,7-tricarbonitrile?
(3S)-heptane-1,3,7-tricarbonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-heptane-1,3,7-tricarbonitrile is sourced from PubChem (CID 167132993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).