8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid

C20H16Cl2N2O8S — CID 168634703

IUPAC8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)COC1
InChIInChI=1S/C20H16Cl2N2O8S/c1-30-19(25)13-7-32-8-24(18(13)20(26)31-2)14-5-9(21)3-11-12-4-10(22)6-15(33(27,28)29)17(12)23-16(11)14/h3-6,23H,7-8H2,1-2H3,(H,27,28,29)
InChIKeyJMIPNKRLMBZPHD-UHFFFAOYSA-N
MW515.33 g/mol
LogP3.27
Rot. Bonds4

About 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid

8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid (PubChem CID 168634703) has the molecular formula C20H16Cl2N2O8S and a molecular weight of 515.33 g/mol. Its IUPAC name is 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid
PubChem CID168634703
Molecular FormulaC20H16Cl2N2O8S
Molecular Weight515.33 g/mol
Exact Mass514.00
IUPAC Name8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)COC1
InChIInChI=1S/C20H16Cl2N2O8S/c1-30-19(25)13-7-32-8-24(18(13)20(26)31-2)14-5-9(21)3-11-12-4-10(22)6-15(33(27,28)29)17(12)23-16(11)14/h3-6,23H,7-8H2,1-2H3,(H,27,28,29)
InChIKeyJMIPNKRLMBZPHD-UHFFFAOYSA-N
XLogP3.27
TPSA135.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The IUPAC name of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid (CID 168634703) is 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)COC1.
What is the InChIKey of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The InChIKey is JMIPNKRLMBZPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O8S/c1-30-19(25)13-7-32-8-24(18(13)20(26)31-2)14-5-9(21)3-11-12-4-10(22)6-15(33(27,28)29)17(12)23-16(11)14/h3-6,23H,7-8H2,1-2H3,(H,27,28,29).
What are the key properties of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid has a molecular weight of 515.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168634703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).