N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide

C13H17N3O3 — CID 55203806

IUPACN-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCCN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C13H17N3O3/c1-2-15(12-6-7-14-9-12)13(17)10-4-3-5-11(8-10)16(18)19/h3-5,8,12,14H,2,6-7,9H2,1H3
InChIKeyIERQTFHDHCPFMY-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.42
Rot. Bonds4

About N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide

N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide (PubChem CID 55203806) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
PubChem CID55203806
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCCN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C13H17N3O3/c1-2-15(12-6-7-14-9-12)13(17)10-4-3-5-11(8-10)16(18)19/h3-5,8,12,14H,2,6-7,9H2,1H3
InChIKeyIERQTFHDHCPFMY-UHFFFAOYSA-N
XLogP1.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
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-ethyl-3-nitro-N-piperidin-3-ylbenzamide
CID 63636738
3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
CID 82177207
3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 66545519
N-ethyl-3-methoxy-4-nitro-N-pyrrolidin-3-ylbenzamide
CID 104783801
N-ethyl-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 63299166
N-ethyl-3-hydroxy-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 60806005
N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 79759439
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
1-N,1-N-dimethyl-3-N-propyl-3-N-pyrrolidin-3-ylbenzene-1,3-dicarboxamide
CID 119533174
N-ethyl-2-(4-nitrophenoxy)-N-pyrrolidin-3-ylacetamide
CID 82177122
3-(3-nitrophenyl)-N-piperidin-4-yl-N-propylpropanamide
CID 119823365
2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 63300545

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide (CID 55203806) is N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide is CCN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCNC1.
What is the InChIKey of N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The InChIKey is IERQTFHDHCPFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-15(12-6-7-14-9-12)13(17)10-4-3-5-11(8-10)16(18)19/h3-5,8,12,14H,2,6-7,9H2,1H3.
What are the key properties of N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide has a molecular weight of 263.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 55203806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).