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

C12H14N4O3 — CID 103549040

IUPAC4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
SMILESN#Cc1ccc(NCC2COCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c13-6-9-1-2-10(5-12(9)16(17)18)15-7-11-8-19-4-3-14-11/h1-2,5,11,14-15H,3-4,7-8H2
InChIKeyGRPAVXVPBIZPIR-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.87
Rot. Bonds4

About 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile

4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile (PubChem CID 103549040) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
PubChem CID103549040
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
SMILESN#Cc1ccc(NCC2COCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c13-6-9-1-2-10(5-12(9)16(17)18)15-7-11-8-19-4-3-14-11/h1-2,5,11,14-15H,3-4,7-8H2
InChIKeyGRPAVXVPBIZPIR-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

3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549104
3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549409
6-(morpholin-3-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103549150
3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
CID 103549058
4-(morpholin-3-ylmethylamino)benzamide
CID 103549364
2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549331
2,3-difluoro-N-(morpholin-3-ylmethyl)-6-nitroaniline
CID 103549257
3-ethyl-4-methoxy-N-(morpholin-3-ylmethyl)aniline
CID 115237844
4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106633380
2-nitro-5-[2-(oxolan-3-yl)ethylamino]benzonitrile
CID 104844378
4-methoxy-N-(morpholin-3-ylmethyl)-3-nitrobenzamide
CID 103548627
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile?
The IUPAC name of 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile (CID 103549040) is 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile?
The canonical SMILES for 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile is N#Cc1ccc(NCC2COCCN2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile?
The InChIKey is GRPAVXVPBIZPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-6-9-1-2-10(5-12(9)16(17)18)15-7-11-8-19-4-3-14-11/h1-2,5,11,14-15H,3-4,7-8H2.
What are the key properties of 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile?
4-(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 4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 103549040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).