3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol

C18H20ClNO4 — CID 145273654

IUPAC3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol
SMILESCc1ccc2c(c1)Oc1cc(Cl)ccc1N2.OC1CCOCC1O
InChIInChI=1S/C13H10ClNO.C5H10O3/c1-8-2-4-10-12(6-8)16-13-7-9(14)3-5-11(13)15-10;6-4-1-2-8-3-5(4)7/h2-7,15H,1H3;4-7H,1-3H2
InChIKeyNGUPSLFMUJSPKU-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.63
Rot. Bonds

About 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol

3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol (PubChem CID 145273654) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol.

Molecular Properties

Compound Name3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol
PubChem CID145273654
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol
SMILESCc1ccc2c(c1)Oc1cc(Cl)ccc1N2.OC1CCOCC1O
InChIInChI=1S/C13H10ClNO.C5H10O3/c1-8-2-4-10-12(6-8)16-13-7-9(14)3-5-11(13)15-10;6-4-1-2-8-3-5(4)7/h2-7,15H,1H3;4-7H,1-3H2
InChIKeyNGUPSLFMUJSPKU-UHFFFAOYSA-N
XLogP3.63
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-3-ol;3,7-dichloro-10H-phenoxazine
CID 144987793
2,7-dichloro-10H-phenoxazine
CID 139887196
1-(7-chloro-10H-phenoxazin-2-yl)ethanone
CID 170632598
(3S,4S)-3-(3,6-dichlorocarbazol-9-yl)oxan-4-ol
CID 155083992
8-chloro-1,3,4,4a,10,10a-hexahydropyrano[4,3-b][1,4]benzoxazine
CID 115825530
9-chloro-2-methyl-8-morpholin-4-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 50812409
(3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine
CID 166788539
(2-fluoro-5-methylphenyl)-(oxolan-3-yl)methanol
CID 63893222
(2-chloro-4-methylphenyl)-(oxolan-3-yl)methanamine
CID 106857610
(3R,4R)-3-[(7-chloro-4-methylquinolin-2-yl)amino]oxan-4-ol
CID 91777937
2-methyl-7-propan-2-yl-10H-phenoxazine
CID 67522543
N,N-dimethyl-1-[5-methyl-2-[(3R)-oxolan-3-yl]phenyl]methanamine
CID 165400243

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol?
The IUPAC name of 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol (CID 145273654) is 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol.
What is the SMILES notation for 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol?
The canonical SMILES for 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol is Cc1ccc2c(c1)Oc1cc(Cl)ccc1N2.OC1CCOCC1O.
What is the InChIKey of 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol?
The InChIKey is NGUPSLFMUJSPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO.C5H10O3/c1-8-2-4-10-12(6-8)16-13-7-9(14)3-5-11(13)15-10;6-4-1-2-8-3-5(4)7/h2-7,15H,1H3;4-7H,1-3H2.
What are the key properties of 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol?
3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol has a molecular weight of 349.81 g/mol, XLogP of 3.63, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-methyl-10H-phenoxazine;oxane-3,4-diol is sourced from PubChem (CID 145273654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).