3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride

C13H18ClN3O4 — CID 119552123

IUPAC3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCOc1cc(C(=O)N(C)C2CCNC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-15(10-5-6-14-8-10)13(17)9-3-4-11(16(18)19)12(7-9)20-2;/h3-4,7,10,14H,5-6,8H2,1-2H3;1H
InChIKeyNKEORUCEUJNSBG-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.46
Rot. Bonds4

About 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride

3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119552123) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119552123
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCOc1cc(C(=O)N(C)C2CCNC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-15(10-5-6-14-8-10)13(17)9-3-4-11(16(18)19)12(7-9)20-2;/h3-4,7,10,14H,5-6,8H2,1-2H3;1H
InChIKeyNKEORUCEUJNSBG-UHFFFAOYSA-N
XLogP1.46
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.46
H-Bond Donors ≤ 51
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

N-ethyl-3-methoxy-4-nitro-N-pyrrolidin-3-ylbenzamide
CID 104783801
N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119553155
4-cyclopentyloxy-3-methoxy-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552147
2-(3-methoxy-4-nitrophenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119442293
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
N,3,4-trimethyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554368
4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119553316
4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119550411
3-methoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60806673
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119825588
3,5-dimethoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60805831

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119552123) is 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is COc1cc(C(=O)N(C)C2CCNC2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is NKEORUCEUJNSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.ClH/c1-15(10-5-6-14-8-10)13(17)9-3-4-11(16(18)19)12(7-9)20-2;/h3-4,7,10,14H,5-6,8H2,1-2H3;1H.
What are the key properties of 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119552123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).