CID 11130541

C18H13N2O3 — CID 11130541

IUPAC—
SMILESCCOC(=O)C(C#N)=C1c2ccccc2N([O])c2ccccc21
InChIInChI=1S/C18H13N2O3/c1-2-23-18(21)14(11-19)17-12-7-3-5-9-15(12)20(22)16-10-6-4-8-13(16)17/h3-10H,2H2,1H3
InChIKeyZTKYHVJOOZYKQJ-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.37
Rot. Bonds2

About CID 11130541

CID 11130541 (PubChem CID 11130541) has the molecular formula C18H13N2O3 and a molecular weight of 305.31 g/mol.

Molecular Properties

Compound NameCID 11130541
PubChem CID11130541
Molecular FormulaC18H13N2O3
Molecular Weight305.31 g/mol
Exact Mass305.09
IUPAC Name—
SMILESCCOC(=O)C(C#N)=C1c2ccccc2N([O])c2ccccc21
InChIInChI=1S/C18H13N2O3/c1-2-23-18(21)14(11-19)17-12-7-3-5-9-15(12)20(22)16-10-6-4-8-13(16)17/h3-10H,2H2,1H3
InChIKeyZTKYHVJOOZYKQJ-UHFFFAOYSA-N
XLogP3.37
TPSA73.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11130541?
The IUPAC name of CID 11130541 (CID 11130541) is not available.
What is the SMILES notation for CID 11130541?
The canonical SMILES for CID 11130541 is CCOC(=O)C(C#N)=C1c2ccccc2N([O])c2ccccc21.
What is the InChIKey of CID 11130541?
The InChIKey is ZTKYHVJOOZYKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N2O3/c1-2-23-18(21)14(11-19)17-12-7-3-5-9-15(12)20(22)16-10-6-4-8-13(16)17/h3-10H,2H2,1H3.
What are the key properties of CID 11130541?
CID 11130541 has a molecular weight of 305.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11130541 is sourced from PubChem (CID 11130541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).