(5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one

C15H20N2O — CID 135161153

IUPAC(5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one
SMILESC=CCN1/C=C(/C)CC2=C(CCC=C2)NC(=O)C1
InChIInChI=1S/C15H20N2O/c1-3-8-17-10-12(2)9-13-6-4-5-7-14(13)16-15(18)11-17/h3-4,6,10H,1,5,7-9,11H2,2H3,(H,16,18)/b12-10-
InChIKeyWXMKTFRRUALXBY-BENRWUELSA-N
MW244.34 g/mol
LogP2.50
Rot. Bonds2

About (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one

(5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one (PubChem CID 135161153) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one.

Molecular Properties

Compound Name(5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one
PubChem CID135161153
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one
SMILESC=CCN1/C=C(/C)CC2=C(CCC=C2)NC(=O)C1
InChIInChI=1S/C15H20N2O/c1-3-8-17-10-12(2)9-13-6-4-5-7-14(13)16-15(18)11-17/h3-4,6,10H,1,5,7-9,11H2,2H3,(H,16,18)/b12-10-
InChIKeyWXMKTFRRUALXBY-BENRWUELSA-N
XLogP2.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one?
The IUPAC name of (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one (CID 135161153) is (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one.
What is the SMILES notation for (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one?
The canonical SMILES for (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one is C=CCN1/C=C(/C)CC2=C(CCC=C2)NC(=O)C1.
What is the InChIKey of (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one?
The InChIKey is WXMKTFRRUALXBY-BENRWUELSA-N. The full InChI is InChI=1S/C15H20N2O/c1-3-8-17-10-12(2)9-13-6-4-5-7-14(13)16-15(18)11-17/h3-4,6,10H,1,5,7-9,11H2,2H3,(H,16,18)/b12-10-.
What are the key properties of (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one?
(5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one has a molecular weight of 244.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-6-methyl-4-prop-2-enyl-3,7,10,11-tetrahydro-1H-1,4-benzodiazonin-2-one is sourced from PubChem (CID 135161153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).