1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile

C10H17N5 — CID 66190378

IUPAC1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile
SMILESCC1CCCCC1(C#N)NCCN=[N+]=[N-]
InChIInChI=1S/C10H17N5/c1-9-4-2-3-5-10(9,8-11)13-6-7-14-15-12/h9,13H,2-7H2,1H3
InChIKeyJVAJIHHIVDRFDS-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.36
Rot. Bonds4

About 1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile

1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile (PubChem CID 66190378) has the molecular formula C10H17N5 and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile
PubChem CID66190378
Molecular FormulaC10H17N5
Molecular Weight207.28 g/mol
Exact Mass207.15
IUPAC Name1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile
SMILESCC1CCCCC1(C#N)NCCN=[N+]=[N-]
InChIInChI=1S/C10H17N5/c1-9-4-2-3-5-10(9,8-11)13-6-7-14-15-12/h9,13H,2-7H2,1H3
InChIKeyJVAJIHHIVDRFDS-UHFFFAOYSA-N
XLogP2.36
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile (CID 66190378) is 1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile is CC1CCCCC1(C#N)NCCN=[N+]=[N-].
What is the InChIKey of 1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile?
The InChIKey is JVAJIHHIVDRFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5/c1-9-4-2-3-5-10(9,8-11)13-6-7-14-15-12/h9,13H,2-7H2,1H3.
What are the key properties of 1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile?
1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 66190378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).