4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile

C13H15N3O2 — CID 79664102

IUPAC4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile
SMILESCc1cc(N)ccc1C(=O)N1CCOC(C#N)C1
InChIInChI=1S/C13H15N3O2/c1-9-6-10(15)2-3-12(9)13(17)16-4-5-18-11(7-14)8-16/h2-3,6,11H,4-5,8,15H2,1H3
InChIKeyPFFCYMOJJDKRMT-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.94
Rot. Bonds1

About 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile

4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile (PubChem CID 79664102) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile
PubChem CID79664102
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile
SMILESCc1cc(N)ccc1C(=O)N1CCOC(C#N)C1
InChIInChI=1S/C13H15N3O2/c1-9-6-10(15)2-3-12(9)13(17)16-4-5-18-11(7-14)8-16/h2-3,6,11H,4-5,8,15H2,1H3
InChIKeyPFFCYMOJJDKRMT-UHFFFAOYSA-N
XLogP0.94
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-1H-indole-3-carbonyl)morpholine-2-carbonitrile
CID 79664535
4-(5-fluoro-2-methylbenzoyl)morpholine-2-carbonitrile
CID 78945949
4-(2-fluoro-4-methylbenzoyl)morpholine-2-carbonitrile
CID 71977681
4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
CID 78945545
4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile
CID 103892457
4-(2-methylfuran-3-carbonyl)morpholine-2-carbonitrile
CID 78945652
4-(3-aminonaphthalene-2-carbonyl)morpholine-2-carbonitrile
CID 79670203
4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile
CID 79662458
4-(5-amino-1H-indole-2-carbonyl)morpholine-2-carbonitrile
CID 79674248
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbonitrile
CID 78945745
4-(2,6-difluoro-3-methylbenzoyl)morpholine-2-carbonitrile
CID 82814599
4-(2-aminopyridine-4-carbonyl)morpholine-2-carbonitrile
CID 79676652

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile (CID 79664102) is 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile is Cc1cc(N)ccc1C(=O)N1CCOC(C#N)C1.
What is the InChIKey of 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile?
The InChIKey is PFFCYMOJJDKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-6-10(15)2-3-12(9)13(17)16-4-5-18-11(7-14)8-16/h2-3,6,11H,4-5,8,15H2,1H3.
What are the key properties of 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile?
4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 79664102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).