N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine

C10H11N3 — CID 88636608

IUPACN-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCC1=CC(=[N+]=[N-])CC=C1
InChIInChI=1S/C10H11N3/c1-2-6-12-8-9-4-3-5-10(7-9)13-11/h1,3-4,7,12H,5-6,8H2
InChIKeyCMUWFNZESMYXBS-UHFFFAOYSA-N
MW173.22 g/mol
LogP0.77
Rot. Bonds3

About N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine

N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine (PubChem CID 88636608) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine
PubChem CID88636608
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC NameN-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCC1=CC(=[N+]=[N-])CC=C1
InChIInChI=1S/C10H11N3/c1-2-6-12-8-9-4-3-5-10(7-9)13-11/h1,3-4,7,12H,5-6,8H2
InChIKeyCMUWFNZESMYXBS-UHFFFAOYSA-N
XLogP0.77
TPSA48.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine (CID 88636608) is N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine is C#CCNCC1=CC(=[N+]=[N-])CC=C1.
What is the InChIKey of N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine?
The InChIKey is CMUWFNZESMYXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-2-6-12-8-9-4-3-5-10(7-9)13-11/h1,3-4,7,12H,5-6,8H2.
What are the key properties of N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine?
N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine has a molecular weight of 173.22 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 88636608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).