N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide

C15H21N3O3 — CID 102603226

IUPACN,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C15H21N3O3/c1-3-16(4-2)15(19)13-11-12(18(20)21)7-8-14(13)17-9-5-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyONCXSJZOGQDJNB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.68
Rot. Bonds5

About N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide

N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 102603226) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID102603226
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C15H21N3O3/c1-3-16(4-2)15(19)13-11-12(18(20)21)7-8-14(13)17-9-5-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyONCXSJZOGQDJNB-UHFFFAOYSA-N
XLogP2.68
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 110878608
5-(dimethylsulfamoyl)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 51149690
N-(furan-2-ylmethyl)-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31365525
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 32590427

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 102603226) is N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide is CCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ONCXSJZOGQDJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-16(4-2)15(19)13-11-12(18(20)21)7-8-14(13)17-9-5-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 102603226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).