2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride

C22H22ClNO — CID 174468710

IUPAC2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride
SMILESC1=CNOC=C1.Cl.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C4H5NO.ClH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-6-5-3-1;/h1,3,5,7,9-12H,2,4,6,8H2;1-5H;1H
InChIKeyNTPUAFYTNWIUJX-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.84
Rot. Bonds

About 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride

2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride (PubChem CID 174468710) has the molecular formula C22H22ClNO and a molecular weight of 351.88 g/mol. Its IUPAC name is 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride.

Molecular Properties

Compound Name2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride
PubChem CID174468710
Molecular FormulaC22H22ClNO
Molecular Weight351.88 g/mol
Exact Mass351.14
IUPAC Name2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride
SMILESC1=CNOC=C1.Cl.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C4H5NO.ClH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-6-5-3-1;/h1,3,5,7,9-12H,2,4,6,8H2;1-5H;1H
InChIKeyNTPUAFYTNWIUJX-UHFFFAOYSA-N
XLogP5.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride?
The IUPAC name of 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride (CID 174468710) is 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride.
What is the SMILES notation for 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride?
The canonical SMILES for 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride is C1=CNOC=C1.Cl.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride?
The InChIKey is NTPUAFYTNWIUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C4H5NO.ClH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-6-5-3-1;/h1,3,5,7,9-12H,2,4,6,8H2;1-5H;1H.
What are the key properties of 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride?
2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 5.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-oxazine;1,2,3,4-tetrahydrochrysene;hydrochloride is sourced from PubChem (CID 174468710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).