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

C14H12ClNO3 — CID 70373876

IUPAC3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1oc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C14H12ClNO3/c15-10-1-2-12-14-8(10)5-6-16-7-9(14)11(19-12)3-4-13(17)18/h1-4,16H,5-7H2,(H,17,18)
InChIKeyZMFDMSVLVVUSNT-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.83
Rot. Bonds2

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

3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid (PubChem CID 70373876) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-(7-chloro-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 Name3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid
PubChem CID70373876
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1oc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C14H12ClNO3/c15-10-1-2-12-14-8(10)5-6-16-7-9(14)11(19-12)3-4-13(17)18/h1-4,16H,5-7H2,(H,17,18)
InChIKeyZMFDMSVLVVUSNT-UHFFFAOYSA-N
XLogP2.83
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-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 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid (CID 70373876) is 3-(7-chloro-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 3-(7-chloro-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 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid is O=C(O)C=Cc1oc2ccc(Cl)c3c2c1CNCC3.
What is the InChIKey of 3-(7-chloro-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 ZMFDMSVLVVUSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-10-1-2-12-14-8(10)5-6-16-7-9(14)11(19-12)3-4-13(17)18/h1-4,16H,5-7H2,(H,17,18).
What are the key properties of 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoic acid?
3-(7-chloro-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 277.71 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-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 70373876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).