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

C13H10ClN3O8S — CID 87516318

IUPAC2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
SMILESO=CN1CCOC(c2sc3c([N+](=O)[O-])c(O)c(O)c([N+](=O)[O-])c3c2Cl)C1
InChIInChI=1S/C13H10ClN3O8S/c14-7-6-8(16(21)22)10(19)11(20)9(17(23)24)13(6)26-12(7)5-3-15(4-18)1-2-25-5/h4-5,19-20H,1-3H2
InChIKeyYLQVWEPFGCNDLL-UHFFFAOYSA-N
MW403.76 g/mol
LogP2.31
Rot. Bonds4

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

2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde (PubChem CID 87516318) has the molecular formula C13H10ClN3O8S and a molecular weight of 403.76 g/mol. Its IUPAC name is 2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
PubChem CID87516318
Molecular FormulaC13H10ClN3O8S
Molecular Weight403.76 g/mol
Exact Mass402.99
IUPAC Name2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
SMILESO=CN1CCOC(c2sc3c([N+](=O)[O-])c(O)c(O)c([N+](=O)[O-])c3c2Cl)C1
InChIInChI=1S/C13H10ClN3O8S/c14-7-6-8(16(21)22)10(19)11(20)9(17(23)24)13(6)26-12(7)5-3-15(4-18)1-2-25-5/h4-5,19-20H,1-3H2
InChIKeyYLQVWEPFGCNDLL-UHFFFAOYSA-N
XLogP2.31
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.76
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The IUPAC name of 2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde (CID 87516318) is 2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde.
What is the SMILES notation for 2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The canonical SMILES for 2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde is O=CN1CCOC(c2sc3c([N+](=O)[O-])c(O)c(O)c([N+](=O)[O-])c3c2Cl)C1.
What is the InChIKey of 2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The InChIKey is YLQVWEPFGCNDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O8S/c14-7-6-8(16(21)22)10(19)11(20)9(17(23)24)13(6)26-12(7)5-3-15(4-18)1-2-25-5/h4-5,19-20H,1-3H2.
What are the key properties of 2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde has a molecular weight of 403.76 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5,6-dihydroxy-4,7-dinitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde is sourced from PubChem (CID 87516318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).