1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane

C16H27N3 — CID 118281703

IUPAC1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
SMILESC/C=C/C1CCC(C2CCC(CN=[N+]=[N-])CC2)CC1
InChIInChI=1S/C16H27N3/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-18-19-17/h2-3,13-16H,4-12H2,1H3/b3-2+
InChIKeyVTEMEVAJPAAJFG-NSCUHMNNSA-N
MW261.41 g/mol
LogP5.49
Rot. Bonds4

About 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane

1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane (PubChem CID 118281703) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
PubChem CID118281703
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
SMILESC/C=C/C1CCC(C2CCC(CN=[N+]=[N-])CC2)CC1
InChIInChI=1S/C16H27N3/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-18-19-17/h2-3,13-16H,4-12H2,1H3/b3-2+
InChIKeyVTEMEVAJPAAJFG-NSCUHMNNSA-N
XLogP5.49
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane (CID 118281703) is 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane is C/C=C/C1CCC(C2CCC(CN=[N+]=[N-])CC2)CC1.
What is the InChIKey of 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane?
The InChIKey is VTEMEVAJPAAJFG-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H27N3/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-18-19-17/h2-3,13-16H,4-12H2,1H3/b3-2+.
What are the key properties of 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane?
1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane has a molecular weight of 261.41 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 118281703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).