N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide

C13H17N3O4 — CID 82999537

IUPACN-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
SMILESCNC(=O)c1ccc(OCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-14-13(17)10-2-3-12(11(6-10)16(18)19)20-8-9-4-5-15-7-9/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,14,17)
InChIKeyFOUGLBMFOXOQAK-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.94
Rot. Bonds5

About N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide

N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide (PubChem CID 82999537) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
PubChem CID82999537
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
SMILESCNC(=O)c1ccc(OCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-14-13(17)10-2-3-12(11(6-10)16(18)19)20-8-9-4-5-15-7-9/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,14,17)
InChIKeyFOUGLBMFOXOQAK-UHFFFAOYSA-N
XLogP0.94
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.94
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

4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535571
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
CID 62372465
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120555572
4-(azetidin-3-yloxy)-N-methyl-3-nitrobenzamide
CID 82999612
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128
4-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-3-nitrobenzamide
CID 82992888
4-[(1-aminocyclopentyl)methoxy]-N-methyl-3-nitrobenzamide
CID 82993102
4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
CID 82993103
3-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-4-nitrobenzamide
CID 82993269

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide?
The IUPAC name of N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide (CID 82999537) is N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide?
The canonical SMILES for N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide is CNC(=O)c1ccc(OCC2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide?
The InChIKey is FOUGLBMFOXOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14-13(17)10-2-3-12(11(6-10)16(18)19)20-8-9-4-5-15-7-9/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,14,17).
What are the key properties of N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide?
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide has a molecular weight of 279.30 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide is sourced from PubChem (CID 82999537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).