7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid

C15H14ClNO5 — CID 15096033

IUPAC7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid
SMILESCCOC(=O)N1CCc2c(Cl)ccc3oc(C(=O)O)c(c23)C1
InChIInChI=1S/C15H14ClNO5/c1-2-21-15(20)17-6-5-8-10(16)3-4-11-12(8)9(7-17)13(22-11)14(18)19/h3-4H,2,5-7H2,1H3,(H,18,19)
InChIKeyMHKWQUUPPNVXRU-UHFFFAOYSA-N
MW323.73 g/mol
LogP3.30
Rot. Bonds2

About 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid

7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid (PubChem CID 15096033) has the molecular formula C15H14ClNO5 and a molecular weight of 323.73 g/mol. Its IUPAC name is 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid
PubChem CID15096033
Molecular FormulaC15H14ClNO5
Molecular Weight323.73 g/mol
Exact Mass323.06
IUPAC Name7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid
SMILESCCOC(=O)N1CCc2c(Cl)ccc3oc(C(=O)O)c(c23)C1
InChIInChI=1S/C15H14ClNO5/c1-2-21-15(20)17-6-5-8-10(16)3-4-11-12(8)9(7-17)13(22-11)14(18)19/h3-4H,2,5-7H2,1H3,(H,18,19)
InChIKeyMHKWQUUPPNVXRU-UHFFFAOYSA-N
XLogP3.30
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid?
The IUPAC name of 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid (CID 15096033) is 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid.
What is the SMILES notation for 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid?
The canonical SMILES for 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid is CCOC(=O)N1CCc2c(Cl)ccc3oc(C(=O)O)c(c23)C1.
What is the InChIKey of 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid?
The InChIKey is MHKWQUUPPNVXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5/c1-2-21-15(20)17-6-5-8-10(16)3-4-11-12(8)9(7-17)13(22-11)14(18)19/h3-4H,2,5-7H2,1H3,(H,18,19).
What are the key properties of 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid?
7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid has a molecular weight of 323.73 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 15096033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).