3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile

C12H14N4O3 — CID 103549058

IUPAC3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
SMILESN#Cc1cccc(NCC2COCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c13-6-9-2-1-3-11(12(9)16(17)18)15-7-10-8-19-5-4-14-10/h1-3,10,14-15H,4-5,7-8H2
InChIKeyQZUYJSBZODETGU-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.87
Rot. Bonds4

About 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile

3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile (PubChem CID 103549058) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
PubChem CID103549058
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
SMILESN#Cc1cccc(NCC2COCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c13-6-9-2-1-3-11(12(9)16(17)18)15-7-10-8-19-5-4-14-10/h1-3,10,14-15H,4-5,7-8H2
InChIKeyQZUYJSBZODETGU-UHFFFAOYSA-N
XLogP0.87
TPSA100.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
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

2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549331
6-(morpholin-3-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103549150
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile
CID 104717722
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
2-methoxy-N-[[(3S)-morpholin-3-yl]methyl]aniline
CID 99962582
3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549104
2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 104719942
3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 104717743
4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 104717405
N-ethyl-2-(morpholin-3-ylmethylamino)benzenesulfonamide
CID 103549161
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile?
The IUPAC name of 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile (CID 103549058) is 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile?
The canonical SMILES for 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile is N#Cc1cccc(NCC2COCCN2)c1[N+](=O)[O-].
What is the InChIKey of 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile?
The InChIKey is QZUYJSBZODETGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-6-9-2-1-3-11(12(9)16(17)18)15-7-10-8-19-5-4-14-10/h1-3,10,14-15H,4-5,7-8H2.
What are the key properties of 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile?
3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile has a molecular weight of 262.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 103549058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).