10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile

C20H6N2O3S — CID 140848306

IUPAC10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile
SMILES[C-]#[N+]c1cc2c(=O)oc(=O)c3cc(C#N)c4c5ccccc5sc1c4c23
InChIInChI=1S/C20H6N2O3S/c1-22-13-7-12-16-11(19(23)25-20(12)24)6-9(8-21)15-10-4-2-3-5-14(10)26-18(13)17(15)16/h2-7H
InChIKeyMTQMQELLMXMDQF-UHFFFAOYSA-N
MW354.35 g/mol
LogP4.53
Rot. Bonds

About 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile

10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile (PubChem CID 140848306) has the molecular formula C20H6N2O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile.

Molecular Properties

Compound Name10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile
PubChem CID140848306
Molecular FormulaC20H6N2O3S
Molecular Weight354.35 g/mol
Exact Mass354.01
IUPAC Name10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile
SMILES[C-]#[N+]c1cc2c(=O)oc(=O)c3cc(C#N)c4c5ccccc5sc1c4c23
InChIInChI=1S/C20H6N2O3S/c1-22-13-7-12-16-11(19(23)25-20(12)24)6-9(8-21)15-10-4-2-3-5-14(10)26-18(13)17(15)16/h2-7H
InChIKeyMTQMQELLMXMDQF-UHFFFAOYSA-N
XLogP4.53
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile?
The IUPAC name of 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile (CID 140848306) is 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile.
What is the SMILES notation for 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile?
The canonical SMILES for 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile is [C-]#[N+]c1cc2c(=O)oc(=O)c3cc(C#N)c4c5ccccc5sc1c4c23.
What is the InChIKey of 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile?
The InChIKey is MTQMQELLMXMDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6N2O3S/c1-22-13-7-12-16-11(19(23)25-20(12)24)6-9(8-21)15-10-4-2-3-5-14(10)26-18(13)17(15)16/h2-7H.
What are the key properties of 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile?
10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile has a molecular weight of 354.35 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile is sourced from PubChem (CID 140848306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).