2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine

C12H16ClN3 — CID 154098842

IUPAC2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine
SMILES[N-]=[N+]=C1C=CC(NC2CCCCC2)=C(Cl)C1
InChIInChI=1S/C12H16ClN3/c13-11-8-10(16-14)6-7-12(11)15-9-4-2-1-3-5-9/h6-7,9,15H,1-5,8H2
InChIKeyYRYHSOVHYUPBHZ-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.99
Rot. Bonds2

About 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine

2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine (PubChem CID 154098842) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine
PubChem CID154098842
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine
SMILES[N-]=[N+]=C1C=CC(NC2CCCCC2)=C(Cl)C1
InChIInChI=1S/C12H16ClN3/c13-11-8-10(16-14)6-7-12(11)15-9-4-2-1-3-5-9/h6-7,9,15H,1-5,8H2
InChIKeyYRYHSOVHYUPBHZ-UHFFFAOYSA-N
XLogP2.99
TPSA48.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine (CID 154098842) is 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine is [N-]=[N+]=C1C=CC(NC2CCCCC2)=C(Cl)C1.
What is the InChIKey of 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine?
The InChIKey is YRYHSOVHYUPBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c13-11-8-10(16-14)6-7-12(11)15-9-4-2-1-3-5-9/h6-7,9,15H,1-5,8H2.
What are the key properties of 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine?
2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine has a molecular weight of 237.73 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-4-diazocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 154098842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).