(4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine

C13H12NO2P — CID 70528160

IUPAC(4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESNP1Oc2ccccc2/C=C2/C=CC=CC2O1
InChIInChI=1S/C13H12NO2P/c14-17-15-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)16-17/h1-9,12H,14H2/b10-9-
InChIKeyDTUQJICQFLHNHZ-KTKRTIGZSA-N
MW245.22 g/mol
LogP3.16
Rot. Bonds

About (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine

(4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (PubChem CID 70528160) has the molecular formula C13H12NO2P and a molecular weight of 245.22 g/mol. Its IUPAC name is (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.

Molecular Properties

Compound Name(4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
PubChem CID70528160
Molecular FormulaC13H12NO2P
Molecular Weight245.22 g/mol
Exact Mass245.06
IUPAC Name(4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESNP1Oc2ccccc2/C=C2/C=CC=CC2O1
InChIInChI=1S/C13H12NO2P/c14-17-15-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)16-17/h1-9,12H,14H2/b10-9-
InChIKeyDTUQJICQFLHNHZ-KTKRTIGZSA-N
XLogP3.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The IUPAC name of (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (CID 70528160) is (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.
What is the SMILES notation for (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The canonical SMILES for (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is NP1Oc2ccccc2/C=C2/C=CC=CC2O1.
What is the InChIKey of (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The InChIKey is DTUQJICQFLHNHZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H12NO2P/c14-17-15-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)16-17/h1-9,12H,14H2/b10-9-.
What are the key properties of (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
(4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine has a molecular weight of 245.22 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aZ)-12aH-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is sourced from PubChem (CID 70528160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).