4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine

C17H20N2O4 — CID 698863

IUPAC4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine
SMILESO=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@@]1(N1CCOCC1)O2
InChIInChI=1S/C17H20N2O4/c20-19(21)15-4-5-16-13(12-15)11-14-3-1-2-6-17(14,23-16)18-7-9-22-10-8-18/h4-5,11-12H,1-3,6-10H2/t17-/m1/s1
InChIKeyFHAYFSMLDULMNT-QGZVFWFLSA-N
MW316.36 g/mol
LogP2.97
Rot. Bonds2

About 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine

4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine (PubChem CID 698863) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine.

Molecular Properties

Compound Name4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine
PubChem CID698863
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine
SMILESO=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@@]1(N1CCOCC1)O2
InChIInChI=1S/C17H20N2O4/c20-19(21)15-4-5-16-13(12-15)11-14-3-1-2-6-17(14,23-16)18-7-9-22-10-8-18/h4-5,11-12H,1-3,6-10H2/t17-/m1/s1
InChIKeyFHAYFSMLDULMNT-QGZVFWFLSA-N
XLogP2.97
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine
CID 2865135
1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine
CID 67873966
4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine
CID 56696988
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine
CID 7859789
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
4-(4-nitrophenyl)selanylmorpholine
CID 23279168
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 43040015
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 31328585

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine?
The IUPAC name of 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine (CID 698863) is 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine.
What is the SMILES notation for 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine?
The canonical SMILES for 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine is O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@@]1(N1CCOCC1)O2.
What is the InChIKey of 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine?
The InChIKey is FHAYFSMLDULMNT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-19(21)15-4-5-16-13(12-15)11-14-3-1-2-6-17(14,23-16)18-7-9-22-10-8-18/h4-5,11-12H,1-3,6-10H2/t17-/m1/s1.
What are the key properties of 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine?
4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine has a molecular weight of 316.36 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine is sourced from PubChem (CID 698863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).