(Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid

C15H13Cl2NO3 — CID 18641339

IUPAC(Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid
SMILESCN1CCc2c(Cl)ccc3oc(/C=C(\Cl)C(=O)O)c(c23)C1
InChIInChI=1S/C15H13Cl2NO3/c1-18-5-4-8-10(16)2-3-12-14(8)9(7-18)13(21-12)6-11(17)15(19)20/h2-3,6H,4-5,7H2,1H3,(H,19,20)/b11-6-
InChIKeyDYDSFLHSSRPGMB-WDZFZDKYSA-N
MW326.18 g/mol
LogP3.74
Rot. Bonds2

About (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid

(Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid (PubChem CID 18641339) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid
PubChem CID18641339
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name(Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid
SMILESCN1CCc2c(Cl)ccc3oc(/C=C(\Cl)C(=O)O)c(c23)C1
InChIInChI=1S/C15H13Cl2NO3/c1-18-5-4-8-10(16)2-3-12-14(8)9(7-18)13(21-12)6-11(17)15(19)20/h2-3,6H,4-5,7H2,1H3,(H,19,20)/b11-6-
InChIKeyDYDSFLHSSRPGMB-WDZFZDKYSA-N
XLogP3.74
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid (CID 18641339) is (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid is CN1CCc2c(Cl)ccc3oc(/C=C(\Cl)C(=O)O)c(c23)C1.
What is the InChIKey of (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid?
The InChIKey is DYDSFLHSSRPGMB-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-18-5-4-8-10(16)2-3-12-14(8)9(7-18)13(21-12)6-11(17)15(19)20/h2-3,6H,4-5,7H2,1H3,(H,19,20)/b11-6-.
What are the key properties of (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid?
(Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid has a molecular weight of 326.18 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 18641339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).