3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde

C13H11ClN2O6S — CID 91110981

IUPAC3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
SMILESO=CN1CCOCC1c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C13H11ClN2O6S/c14-9-6-3-8(18)11(19)10(16(20)21)12(6)23-13(9)7-4-22-2-1-15(7)5-17/h3,5,7,18-19H,1-2,4H2
InChIKeyCAYMCTLTMMRGGF-UHFFFAOYSA-N
MW358.76 g/mol
LogP2.40
Rot. Bonds3

About 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde

3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde (PubChem CID 91110981) has the molecular formula C13H11ClN2O6S and a molecular weight of 358.76 g/mol. Its IUPAC name is 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
PubChem CID91110981
Molecular FormulaC13H11ClN2O6S
Molecular Weight358.76 g/mol
Exact Mass358.00
IUPAC Name3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
SMILESO=CN1CCOCC1c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C13H11ClN2O6S/c14-9-6-3-8(18)11(19)10(16(20)21)12(6)23-13(9)7-4-22-2-1-15(7)5-17/h3,5,7,18-19H,1-2,4H2
InChIKeyCAYMCTLTMMRGGF-UHFFFAOYSA-N
XLogP2.40
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The IUPAC name of 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde (CID 91110981) is 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde.
What is the SMILES notation for 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The canonical SMILES for 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde is O=CN1CCOCC1c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl.
What is the InChIKey of 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The InChIKey is CAYMCTLTMMRGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O6S/c14-9-6-3-8(18)11(19)10(16(20)21)12(6)23-13(9)7-4-22-2-1-15(7)5-17/h3,5,7,18-19H,1-2,4H2.
What are the key properties of 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde has a molecular weight of 358.76 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde is sourced from PubChem (CID 91110981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).