4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

C13H17N3O3 — CID 55084346

IUPAC4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-4-5-10(7-12(9)16(18)19)13(17)15-8-11-3-2-6-14-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyVRNCZDXGZCFLBL-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.39
Rot. Bonds4

About 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 55084346) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID55084346
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCC2CCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-4-5-10(7-12(9)16(18)19)13(17)15-8-11-3-2-6-14-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyVRNCZDXGZCFLBL-UHFFFAOYSA-N
XLogP1.39
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514180
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 79538706
3-methoxy-4-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509893
3-bromo-4-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 81472136
1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol
CID 81466211
N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
CID 82989014
3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62540214
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (CID 55084346) is 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is Cc1ccc(C(=O)NCC2CCCN2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is VRNCZDXGZCFLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-4-5-10(7-12(9)16(18)19)13(17)15-8-11-3-2-6-14-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,17).
What are the key properties of 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide has a molecular weight of 263.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 55084346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).