4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile

C12H12N4O4 — CID 115678992

IUPAC4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCO1
InChIInChI=1S/C12H12N4O4/c13-6-8-7-15(4-5-20-8)12(17)9-2-1-3-10(11(9)14)16(18)19/h1-3,8H,4-5,7,14H2
InChIKeyAXXDETCQVBZDKU-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.54
Rot. Bonds2

About 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile

4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile (PubChem CID 115678992) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile
PubChem CID115678992
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCO1
InChIInChI=1S/C12H12N4O4/c13-6-8-7-15(4-5-20-8)12(17)9-2-1-3-10(11(9)14)16(18)19/h1-3,8H,4-5,7,14H2
InChIKeyAXXDETCQVBZDKU-UHFFFAOYSA-N
XLogP0.54
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

4-(2-hydrazinyl-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115937240
4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
CID 115936878
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605
4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
CID 107200674
4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
CID 78945982
4-(2,3-dichlorobenzoyl)morpholine-2-carbonitrile
CID 78945716
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
4-(3-aminonaphthalene-2-carbonyl)morpholine-2-carbonitrile
CID 79670203
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
4-(3-fluoro-2-hydrazinylbenzoyl)morpholine-2-carbonitrile
CID 79675907
4-(6-aminopyridine-2-carbonyl)morpholine-2-carbonitrile
CID 79675623

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile (CID 115678992) is 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCO1.
What is the InChIKey of 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile?
The InChIKey is AXXDETCQVBZDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-6-8-7-15(4-5-20-8)12(17)9-2-1-3-10(11(9)14)16(18)19/h1-3,8H,4-5,7,14H2.
What are the key properties of 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile?
4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile has a molecular weight of 276.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 115678992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).