5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine

C11H11N2O3P — CID 141021939

IUPAC5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine
SMILESCC(C)Cc1oc(N)nc1-c1oc2c3c1P23=O
InChIInChI=1S/C11H11N2O3P/c1-4(2)3-5-6(13-11(12)15-5)7-8-9-10(16-7)17(8,9)14/h4H,3H2,1-2H3,(H2,12,13)
InChIKeyODTVRRKYJDLIOK-UHFFFAOYSA-N
MW250.19 g/mol
LogP0.98
Rot. Bonds3

About 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine

5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine (PubChem CID 141021939) has the molecular formula C11H11N2O3P and a molecular weight of 250.19 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine.

Molecular Properties

Compound Name5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine
PubChem CID141021939
Molecular FormulaC11H11N2O3P
Molecular Weight250.19 g/mol
Exact Mass250.05
IUPAC Name5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine
SMILESCC(C)Cc1oc(N)nc1-c1oc2c3c1P23=O
InChIInChI=1S/C11H11N2O3P/c1-4(2)3-5-6(13-11(12)15-5)7-8-9-10(16-7)17(8,9)14/h4H,3H2,1-2H3,(H2,12,13)
InChIKeyODTVRRKYJDLIOK-UHFFFAOYSA-N
XLogP0.98
TPSA82.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine?
The IUPAC name of 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine (CID 141021939) is 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine.
What is the SMILES notation for 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine?
The canonical SMILES for 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine is CC(C)Cc1oc(N)nc1-c1oc2c3c1P23=O.
What is the InChIKey of 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine?
The InChIKey is ODTVRRKYJDLIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O3P/c1-4(2)3-5-6(13-11(12)15-5)7-8-9-10(16-7)17(8,9)14/h4H,3H2,1-2H3,(H2,12,13).
What are the key properties of 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine?
5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine has a molecular weight of 250.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)-1,3-oxazol-2-amine is sourced from PubChem (CID 141021939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).