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

C13H17N3O3 — CID 62540214

IUPAC3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCc1cccc(C(=O)NCC2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-4-2-6-11(12(9)16(18)19)13(17)15-8-10-5-3-7-14-10/h2,4,6,10,14H,3,5,7-8H2,1H3,(H,15,17)
InChIKeyCIISVDJNNZSVCO-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.39
Rot. Bonds4

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

3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 62540214) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID62540214
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCc1cccc(C(=O)NCC2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-4-2-6-11(12(9)16(18)19)13(17)15-8-10-5-3-7-14-10/h2,4,6,10,14H,3,5,7-8H2,1H3,(H,15,17)
InChIKeyCIISVDJNNZSVCO-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

N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
CID 114317241
N-[(3-hydroxycyclopentyl)methyl]-3-methyl-2-nitrobenzamide
CID 103280585
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 18284036
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064781
2-chloro-6-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 91841478
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
3-chloro-2-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 107098061
2-bromo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511017
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (CID 62540214) is 3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is Cc1cccc(C(=O)NCC2CCCN2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is CIISVDJNNZSVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-4-2-6-11(12(9)16(18)19)13(17)15-8-10-5-3-7-14-10/h2,4,6,10,14H,3,5,7-8H2,1H3,(H,15,17).
What are the key properties of 3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
3-methyl-2-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 3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 62540214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).