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

C12H16N4O4 — CID 82995436

IUPAC3-(morpholin-2-ylmethylamino)-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCC2CNCCO2)c1
InChIInChI=1S/C12H16N4O4/c13-12(17)8-1-2-11(16(18)19)10(5-8)15-7-9-6-14-3-4-20-9/h1-2,5,9,14-15H,3-4,6-7H2,(H2,13,17)
InChIKeyKVBZWIOODBGENT-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.09
Rot. Bonds5

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

3-(morpholin-2-ylmethylamino)-4-nitrobenzamide (PubChem CID 82995436) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(morpholin-2-ylmethylamino)-4-nitrobenzamide.

Molecular Properties

Compound Name3-(morpholin-2-ylmethylamino)-4-nitrobenzamide
PubChem CID82995436
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name3-(morpholin-2-ylmethylamino)-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCC2CNCCO2)c1
InChIInChI=1S/C12H16N4O4/c13-12(17)8-1-2-11(16(18)19)10(5-8)15-7-9-6-14-3-4-20-9/h1-2,5,9,14-15H,3-4,6-7H2,(H2,13,17)
InChIKeyKVBZWIOODBGENT-UHFFFAOYSA-N
XLogP0.09
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.09
H-Bond Donors ≤ 53
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

methanesulfonamide;[4-(morpholin-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 174952672
4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline
CID 83004079
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651
2-(morpholin-2-ylmethylamino)-5-nitropyridine-3-carboxamide
CID 115324274
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
N-(morpholin-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115324182
N-(morpholin-2-ylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749975
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
6-(morpholin-2-ylmethylamino)-3-nitropyridine-2-carbonitrile
CID 103472615
benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 178171681
2-methyl-4-(morpholin-2-ylmethylamino)benzamide
CID 113287167
[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
CID 66663133

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-2-ylmethylamino)-4-nitrobenzamide?
The IUPAC name of 3-(morpholin-2-ylmethylamino)-4-nitrobenzamide (CID 82995436) is 3-(morpholin-2-ylmethylamino)-4-nitrobenzamide.
What is the SMILES notation for 3-(morpholin-2-ylmethylamino)-4-nitrobenzamide?
The canonical SMILES for 3-(morpholin-2-ylmethylamino)-4-nitrobenzamide is NC(=O)c1ccc([N+](=O)[O-])c(NCC2CNCCO2)c1.
What is the InChIKey of 3-(morpholin-2-ylmethylamino)-4-nitrobenzamide?
The InChIKey is KVBZWIOODBGENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c13-12(17)8-1-2-11(16(18)19)10(5-8)15-7-9-6-14-3-4-20-9/h1-2,5,9,14-15H,3-4,6-7H2,(H2,13,17).
What are the key properties of 3-(morpholin-2-ylmethylamino)-4-nitrobenzamide?
3-(morpholin-2-ylmethylamino)-4-nitrobenzamide has a molecular weight of 280.28 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-2-ylmethylamino)-4-nitrobenzamide is sourced from PubChem (CID 82995436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).