3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole

C11H12N3OP — CID 13099655

IUPAC3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole
SMILESCC1=NN(c2ccccc2)P2C(C)=NOC12
InChIInChI=1S/C11H12N3OP/c1-8-11-15-13-9(2)16(11)14(12-8)10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyZBNIFBFFOMDXNX-UHFFFAOYSA-N
MW233.21 g/mol
LogP2.97
Rot. Bonds1

About 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole

3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole (PubChem CID 13099655) has the molecular formula C11H12N3OP and a molecular weight of 233.21 g/mol. Its IUPAC name is 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole.

Molecular Properties

Compound Name3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole
PubChem CID13099655
Molecular FormulaC11H12N3OP
Molecular Weight233.21 g/mol
Exact Mass233.07
IUPAC Name3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole
SMILESCC1=NN(c2ccccc2)P2C(C)=NOC12
InChIInChI=1S/C11H12N3OP/c1-8-11-15-13-9(2)16(11)14(12-8)10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyZBNIFBFFOMDXNX-UHFFFAOYSA-N
XLogP2.97
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole?
The IUPAC name of 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole (CID 13099655) is 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole.
What is the SMILES notation for 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole?
The canonical SMILES for 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole is CC1=NN(c2ccccc2)P2C(C)=NOC12.
What is the InChIKey of 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole?
The InChIKey is ZBNIFBFFOMDXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N3OP/c1-8-11-15-13-9(2)16(11)14(12-8)10-6-4-3-5-7-10/h3-7,11H,1-2H3.
What are the key properties of 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole?
3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole has a molecular weight of 233.21 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-phenyl-7aH-diazaphospholo[3,4-d][1,2,4]oxazaphosphole is sourced from PubChem (CID 13099655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).