2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide

C13H17N3O4 — CID 103548415

IUPAC2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC1COCCN1
InChIInChI=1S/C13H17N3O4/c1-9-6-11(16(18)19)2-3-12(9)13(17)15-7-10-8-20-5-4-14-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyJPXLRVZKLHIQFQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.62
Rot. Bonds4

About 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide

2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide (PubChem CID 103548415) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide
PubChem CID103548415
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC1COCCN1
InChIInChI=1S/C13H17N3O4/c1-9-6-11(16(18)19)2-3-12(9)13(17)15-7-10-8-20-5-4-14-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyJPXLRVZKLHIQFQ-UHFFFAOYSA-N
XLogP0.62
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluoro-N-(morpholin-3-ylmethyl)-4-nitrobenzamide
CID 103548414
4-methoxy-N-(morpholin-3-ylmethyl)-3-nitrobenzamide
CID 103548627
4-fluoro-3-methyl-N-(morpholin-3-ylmethyl)benzamide
CID 103548729
4-bromo-3-methyl-N-(morpholin-3-ylmethyl)benzamide
CID 103548613
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
2-methyl-N-(morpholin-3-ylmethyl)pyridine-3-carboxamide
CID 103548430
2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549331
4-bromo-2-fluoro-N-(morpholin-3-ylmethyl)benzamide
CID 103548342
5-methyl-N-(morpholin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 103548403
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858
2-chloro-5-methylsulfanyl-N-(morpholin-3-ylmethyl)benzamide
CID 103548347
3-ethyl-6-methyl-N-(morpholin-3-ylmethyl)pyridazine-4-carboxamide
CID 103548617

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide?
The IUPAC name of 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide (CID 103548415) is 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide?
The canonical SMILES for 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC1COCCN1.
What is the InChIKey of 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide?
The InChIKey is JPXLRVZKLHIQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-6-11(16(18)19)2-3-12(9)13(17)15-7-10-8-20-5-4-14-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,17).
What are the key properties of 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide?
2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide is sourced from PubChem (CID 103548415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).