8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine

C22H17N3O5 — CID 6028446

IUPAC8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine
SMILESCc1ccc2c(c1)N(C/C=C/c1ccccc1)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])O2
InChIInChI=1S/C22H17N3O5/c1-15-9-10-20-18(12-15)23(11-5-8-16-6-3-2-4-7-16)22-19(25(28)29)13-17(24(26)27)14-21(22)30-20/h2-10,12-14H,11H2,1H3/b8-5+
InChIKeyADRXAFCGXMKQML-VMPITWQZSA-N
MW403.39 g/mol
LogP5.77
Rot. Bonds5

About 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine

8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine (PubChem CID 6028446) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine.

Molecular Properties

Compound Name8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine
PubChem CID6028446
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine
SMILESCc1ccc2c(c1)N(C/C=C/c1ccccc1)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])O2
InChIInChI=1S/C22H17N3O5/c1-15-9-10-20-18(12-15)23(11-5-8-16-6-3-2-4-7-16)22-19(25(28)29)13-17(24(26)27)14-21(22)30-20/h2-10,12-14H,11H2,1H3/b8-5+
InChIKeyADRXAFCGXMKQML-VMPITWQZSA-N
XLogP5.77
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine?
The IUPAC name of 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine (CID 6028446) is 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine.
What is the SMILES notation for 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine?
The canonical SMILES for 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine is Cc1ccc2c(c1)N(C/C=C/c1ccccc1)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])O2.
What is the InChIKey of 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine?
The InChIKey is ADRXAFCGXMKQML-VMPITWQZSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-15-9-10-20-18(12-15)23(11-5-8-16-6-3-2-4-7-16)22-19(25(28)29)13-17(24(26)27)14-21(22)30-20/h2-10,12-14H,11H2,1H3/b8-5+.
What are the key properties of 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine?
8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine has a molecular weight of 403.39 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine is sourced from PubChem (CID 6028446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).