azidobenzene;2-methylidenecyclohexan-1-one

C13H15N3O — CID 174451839

IUPACazidobenzene;2-methylidenecyclohexan-1-one
SMILESC=C1CCCCC1=O.[N-]=[N+]=Nc1ccccc1
InChIInChI=1S/C7H10O.C6H5N3/c1-6-4-2-3-5-7(6)8;7-9-8-6-4-2-1-3-5-6/h1-5H2;1-5H
InChIKeyMCAZWZJWTLNQLR-UHFFFAOYSA-N
MW229.28 g/mol
LogP4.31
Rot. Bonds1

About azidobenzene;2-methylidenecyclohexan-1-one

azidobenzene;2-methylidenecyclohexan-1-one (PubChem CID 174451839) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is azidobenzene;2-methylidenecyclohexan-1-one.

Molecular Properties

Compound Nameazidobenzene;2-methylidenecyclohexan-1-one
PubChem CID174451839
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Nameazidobenzene;2-methylidenecyclohexan-1-one
SMILESC=C1CCCCC1=O.[N-]=[N+]=Nc1ccccc1
InChIInChI=1S/C7H10O.C6H5N3/c1-6-4-2-3-5-7(6)8;7-9-8-6-4-2-1-3-5-6/h1-5H2;1-5H
InChIKeyMCAZWZJWTLNQLR-UHFFFAOYSA-N
XLogP4.31
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'Michael_acceptor_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 azidobenzene;2-methylidenecyclohexan-1-one?
The IUPAC name of azidobenzene;2-methylidenecyclohexan-1-one (CID 174451839) is azidobenzene;2-methylidenecyclohexan-1-one.
What is the SMILES notation for azidobenzene;2-methylidenecyclohexan-1-one?
The canonical SMILES for azidobenzene;2-methylidenecyclohexan-1-one is C=C1CCCCC1=O.[N-]=[N+]=Nc1ccccc1.
What is the InChIKey of azidobenzene;2-methylidenecyclohexan-1-one?
The InChIKey is MCAZWZJWTLNQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O.C6H5N3/c1-6-4-2-3-5-7(6)8;7-9-8-6-4-2-1-3-5-6/h1-5H2;1-5H.
What are the key properties of azidobenzene;2-methylidenecyclohexan-1-one?
azidobenzene;2-methylidenecyclohexan-1-one has a molecular weight of 229.28 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azidobenzene;2-methylidenecyclohexan-1-one is sourced from PubChem (CID 174451839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).