1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate

C12H10N3O7- — CID 78595854

IUPAC1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate
SMILESO=C([O-])C1CCCN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O7/c16-11(13-3-1-2-10(13)12(17)18)7-4-8(14(19)20)6-9(5-7)15(21)22/h4-6,10H,1-3H2,(H,17,18)/p-1
InChIKeyILUIVNFRFIAWLJ-UHFFFAOYSA-M
MW308.23 g/mol
LogP-0.14
Rot. Bonds4

About 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate

1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 78595854) has the molecular formula C12H10N3O7- and a molecular weight of 308.23 g/mol. Its IUPAC name is 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate
PubChem CID78595854
Molecular FormulaC12H10N3O7-
Molecular Weight308.23 g/mol
Exact Mass308.05
IUPAC Name1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate
SMILESO=C([O-])C1CCCN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O7/c16-11(13-3-1-2-10(13)12(17)18)7-4-8(14(19)20)6-9(5-7)15(21)22/h4-6,10H,1-3H2,(H,17,18)/p-1
InChIKeyILUIVNFRFIAWLJ-UHFFFAOYSA-M
XLogP-0.14
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid
CID 119182636
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
(2S)-1-benzoylpyrrolidine-2-carboxylate
CID 6988238
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 95160075
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 119185456
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate (CID 78595854) is 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate is O=C([O-])C1CCCN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is ILUIVNFRFIAWLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N3O7/c16-11(13-3-1-2-10(13)12(17)18)7-4-8(14(19)20)6-9(5-7)15(21)22/h4-6,10H,1-3H2,(H,17,18)/p-1.
What are the key properties of 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate?
1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 308.23 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 78595854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).