4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile

C13H14N4O4 — CID 115936878

IUPAC4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
SMILESCNc1c(C(=O)N2CCOC(C#N)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-15-12-10(3-2-4-11(12)17(19)20)13(18)16-5-6-21-9(7-14)8-16/h2-4,9,15H,5-6,8H2,1H3
InChIKeyFYJQIZHAJJTFAA-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.00
Rot. Bonds3

About 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile

4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile (PubChem CID 115936878) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
PubChem CID115936878
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
SMILESCNc1c(C(=O)N2CCOC(C#N)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-15-12-10(3-2-4-11(12)17(19)20)13(18)16-5-6-21-9(7-14)8-16/h2-4,9,15H,5-6,8H2,1H3
InChIKeyFYJQIZHAJJTFAA-UHFFFAOYSA-N
XLogP1.00
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
CID 115936406
4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115678992
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
4-(3-fluoro-2-hydrazinylbenzoyl)morpholine-2-carbonitrile
CID 79675907
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
CID 78945982
4-(2,3-dichlorobenzoyl)morpholine-2-carbonitrile
CID 78945716
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile (CID 115936878) is 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile is CNc1c(C(=O)N2CCOC(C#N)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile?
The InChIKey is FYJQIZHAJJTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-15-12-10(3-2-4-11(12)17(19)20)13(18)16-5-6-21-9(7-14)8-16/h2-4,9,15H,5-6,8H2,1H3.
What are the key properties of 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile?
4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile has a molecular weight of 290.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile is sourced from PubChem (CID 115936878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).