6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

C18H21ClNO4+ — CID 7680558

IUPAC6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCCc1cc(=O)oc2c3c(c(Cl)cc12)OC[NH+](C[C@@H]1CCCO1)C3
InChIInChI=1S/C18H20ClNO4/c1-2-11-6-16(21)24-17-13(11)7-15(19)18-14(17)9-20(10-23-18)8-12-4-3-5-22-12/h6-7,12H,2-5,8-10H2,1H3/p+1/t12-/m0/s1
InChIKeyMEIKMGSHCGKXFG-LBPRGKRZSA-O
MW350.82 g/mol
LogP1.92
Rot. Bonds3

About 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (PubChem CID 7680558) has the molecular formula C18H21ClNO4+ and a molecular weight of 350.82 g/mol. Its IUPAC name is 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.

Molecular Properties

Compound Name6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
PubChem CID7680558
Molecular FormulaC18H21ClNO4+
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCCc1cc(=O)oc2c3c(c(Cl)cc12)OC[NH+](C[C@@H]1CCCO1)C3
InChIInChI=1S/C18H20ClNO4/c1-2-11-6-16(21)24-17-13(11)7-15(19)18-14(17)9-20(10-23-18)8-12-4-3-5-22-12/h6-7,12H,2-5,8-10H2,1H3/p+1/t12-/m0/s1
InChIKeyMEIKMGSHCGKXFG-LBPRGKRZSA-O
XLogP1.92
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one with MolForge

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Related Compounds

6-chloro-9-(3-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3769534
7-methyl-10-[[(2S)-oxolan-2-yl]methyl]-2,3,4,9,10,11-hexahydro-1H-isochromeno[4,3-g][1,3]benzoxazin-10-ium-5-one
CID 7647856
6-chloro-9-(2-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3793446
4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 7678114
12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2014073
6-chloro-9-(4-ethoxyphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3721926
8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 2006410
12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2040775
methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
CID 3814913
6-chloro-9-[(4-methoxyphenyl)methyl]-3,4-dimethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 2035386
9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7646810
4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3775655

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The IUPAC name of 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (CID 7680558) is 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.
What is the SMILES notation for 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The canonical SMILES for 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is CCc1cc(=O)oc2c3c(c(Cl)cc12)OC[NH+](C[C@@H]1CCCO1)C3.
What is the InChIKey of 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The InChIKey is MEIKMGSHCGKXFG-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H20ClNO4/c1-2-11-6-16(21)24-17-13(11)7-15(19)18-14(17)9-20(10-23-18)8-12-4-3-5-22-12/h6-7,12H,2-5,8-10H2,1H3/p+1/t12-/m0/s1.
What are the key properties of 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one has a molecular weight of 350.82 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is sourced from PubChem (CID 7680558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).