CID 101400440

C14H12NO3 — CID 101400440

IUPAC—
SMILESCOC(=O)/C=C/c1cccn1-c1ccccc1[O]
InChIInChI=1S/C14H12NO3/c1-18-14(17)9-8-11-5-4-10-15(11)12-6-2-3-7-13(12)16/h2-10H,1H3/b9-8+
InChIKeyXNIOVYDLHSJJAB-CMDGGOBGSA-N
MW242.25 g/mol
LogP2.81
Rot. Bonds3

About CID 101400440

CID 101400440 (PubChem CID 101400440) has the molecular formula C14H12NO3 and a molecular weight of 242.25 g/mol.

Molecular Properties

Compound NameCID 101400440
PubChem CID101400440
Molecular FormulaC14H12NO3
Molecular Weight242.25 g/mol
Exact Mass242.08
IUPAC Name—
SMILESCOC(=O)/C=C/c1cccn1-c1ccccc1[O]
InChIInChI=1S/C14H12NO3/c1-18-14(17)9-8-11-5-4-10-15(11)12-6-2-3-7-13(12)16/h2-10H,1H3/b9-8+
InChIKeyXNIOVYDLHSJJAB-CMDGGOBGSA-N
XLogP2.81
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101400440?
The IUPAC name of CID 101400440 (CID 101400440) is not available.
What is the SMILES notation for CID 101400440?
The canonical SMILES for CID 101400440 is COC(=O)/C=C/c1cccn1-c1ccccc1[O].
What is the InChIKey of CID 101400440?
The InChIKey is XNIOVYDLHSJJAB-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H12NO3/c1-18-14(17)9-8-11-5-4-10-15(11)12-6-2-3-7-13(12)16/h2-10H,1H3/b9-8+.
What are the key properties of CID 101400440?
CID 101400440 has a molecular weight of 242.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101400440 is sourced from PubChem (CID 101400440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).