4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile

C12H12N2O4 — CID 103892457

IUPAC4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(O)cc2O)CCO1
InChIInChI=1S/C12H12N2O4/c13-6-9-7-14(3-4-18-9)12(17)10-2-1-8(15)5-11(10)16/h1-2,5,9,15-16H,3-4,7H2
InChIKeyOPCYSDKMVQSCTF-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.46
Rot. Bonds1

About 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile

4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile (PubChem CID 103892457) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile
PubChem CID103892457
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(O)cc2O)CCO1
InChIInChI=1S/C12H12N2O4/c13-6-9-7-14(3-4-18-9)12(17)10-2-1-8(15)5-11(10)16/h1-2,5,9,15-16H,3-4,7H2
InChIKeyOPCYSDKMVQSCTF-UHFFFAOYSA-N
XLogP0.46
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile (CID 103892457) is 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)c2ccc(O)cc2O)CCO1.
What is the InChIKey of 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile?
The InChIKey is OPCYSDKMVQSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-6-9-7-14(3-4-18-9)12(17)10-2-1-8(15)5-11(10)16/h1-2,5,9,15-16H,3-4,7H2.
What are the key properties of 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile?
4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile has a molecular weight of 248.24 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 103892457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).