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

C11H12N4O3 — CID 79675221

IUPAC4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2ccc([N+](=O)[O-])cc2N)CCO1
InChIInChI=1S/C11H12N4O3/c12-6-9-7-14(3-4-18-9)11-2-1-8(15(16)17)5-10(11)13/h1-2,5,9H,3-4,7,13H2
InChIKeyBDSGILHHODYOEG-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.91
Rot. Bonds2

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

4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile (PubChem CID 79675221) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
PubChem CID79675221
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2ccc([N+](=O)[O-])cc2N)CCO1
InChIInChI=1S/C11H12N4O3/c12-6-9-7-14(3-4-18-9)11-2-1-8(15(16)17)5-10(11)13/h1-2,5,9H,3-4,7,13H2
InChIKeyBDSGILHHODYOEG-UHFFFAOYSA-N
XLogP0.91
TPSA105.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
4-[2-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133467733
4-(4-fluoro-2-nitrophenyl)morpholine-2-carbonitrile
CID 78946425
4-(2-aminophenyl)morpholine-2-carbonitrile
CID 79674348
4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
CID 79675044
4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457
4-(3,4-diaminophenyl)morpholine-2-carbonitrile
CID 106750984
4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
CID 80748458
3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
CID 82784039
4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 79674902
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 133437639

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile (CID 79675221) is 4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile is N#CC1CN(c2ccc([N+](=O)[O-])cc2N)CCO1.
What is the InChIKey of 4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile?
The InChIKey is BDSGILHHODYOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c12-6-9-7-14(3-4-18-9)11-2-1-8(15(16)17)5-10(11)13/h1-2,5,9H,3-4,7,13H2.
What are the key properties of 4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile?
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile has a molecular weight of 248.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile is sourced from PubChem (CID 79675221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).