3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide

C14H18N4O5 — CID 70118969

IUPAC3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(CCN2CCOCC2)c1C(N)=O
InChIInChI=1S/C14H18N4O5/c15-13(19)10-1-2-11(18(21)22)9(12(10)14(16)20)3-4-17-5-7-23-8-6-17/h1-2H,3-8H2,(H2,15,19)(H2,16,20)
InChIKeyPDEOVKMNQPSWOC-UHFFFAOYSA-N
MW322.32 g/mol
LogP-0.33
Rot. Bonds6

About 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide

3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide (PubChem CID 70118969) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide
PubChem CID70118969
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(CCN2CCOCC2)c1C(N)=O
InChIInChI=1S/C14H18N4O5/c15-13(19)10-1-2-11(18(21)22)9(12(10)14(16)20)3-4-17-5-7-23-8-6-17/h1-2H,3-8H2,(H2,15,19)(H2,16,20)
InChIKeyPDEOVKMNQPSWOC-UHFFFAOYSA-N
XLogP-0.33
TPSA141.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-0.33
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

2,3-diamino-4-(2-morpholin-4-ylethyl)benzamide
CID 18937435
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291
4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
6-(2-morpholin-4-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403496
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425
2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 110316989
3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one
CID 69260694
2-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide
CID 69180819
(2-fluoro-3-methoxy-4-nitrophenyl)-morpholin-4-ylmethanone
CID 70099135
[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate
CID 175104763
2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide
CID 67432974

Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide?
The IUPAC name of 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide (CID 70118969) is 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide.
What is the SMILES notation for 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide?
The canonical SMILES for 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide is NC(=O)c1ccc([N+](=O)[O-])c(CCN2CCOCC2)c1C(N)=O.
What is the InChIKey of 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide?
The InChIKey is PDEOVKMNQPSWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5/c15-13(19)10-1-2-11(18(21)22)9(12(10)14(16)20)3-4-17-5-7-23-8-6-17/h1-2H,3-8H2,(H2,15,19)(H2,16,20).
What are the key properties of 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide?
3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide has a molecular weight of 322.32 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide is sourced from PubChem (CID 70118969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).