3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol

C14H18N2O4 — CID 135070047

IUPAC3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@H]1OCC[C@H]1C(CCCO)N2
InChIInChI=1S/C14H18N2O4/c17-6-1-2-12-10-5-7-20-14(10)11-8-9(16(18)19)3-4-13(11)15-12/h3-4,8,10,12,14-15,17H,1-2,5-7H2/t10-,12?,14-/m0/s1
InChIKeyKJNWGKOFIVOZGQ-QHSVJNGKSA-N
MW278.31 g/mol
LogP2.24
Rot. Bonds4

About 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol

3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol (PubChem CID 135070047) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
PubChem CID135070047
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@H]1OCC[C@H]1C(CCCO)N2
InChIInChI=1S/C14H18N2O4/c17-6-1-2-12-10-5-7-20-14(10)11-8-9(16(18)19)3-4-13(11)15-12/h3-4,8,10,12,14-15,17H,1-2,5-7H2/t10-,12?,14-/m0/s1
InChIKeyKJNWGKOFIVOZGQ-QHSVJNGKSA-N
XLogP2.24
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
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

3-[(3aS,4R,9bS)-8-fluoro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 10999500
3-[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 15548474
3-[(3aS,4R,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 11335929
4-[(3aS,4R,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol
CID 101173420
methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate
CID 11312358
3-[(3aR,4R,9bR)-8-ethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 102513448
4-[(4aR,5R,10bR)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
CID 102464253
4-[(3aS,4R,9bS)-7,8-dimethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]butan-1-ol
CID 101173424
(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 134953071
3-[(3aR,4R,9bR)-6-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 102513449
8-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 102393318
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol?
The IUPAC name of 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol (CID 135070047) is 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol.
What is the SMILES notation for 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol?
The canonical SMILES for 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol is O=[N+]([O-])c1ccc2c(c1)[C@H]1OCC[C@H]1C(CCCO)N2.
What is the InChIKey of 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol?
The InChIKey is KJNWGKOFIVOZGQ-QHSVJNGKSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-6-1-2-12-10-5-7-20-14(10)11-8-9(16(18)19)3-4-13(11)15-12/h3-4,8,10,12,14-15,17H,1-2,5-7H2/t10-,12?,14-/m0/s1.
What are the key properties of 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol?
3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol has a molecular weight of 278.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol is sourced from PubChem (CID 135070047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).