1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde

C13H14N2O6 — CID 73117320

IUPAC1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
SMILESCOc1cc(C(=O)N2CCCC2C=O)c([N+](=O)[O-])cc1O
InChIInChI=1S/C13H14N2O6/c1-21-12-5-9(10(15(19)20)6-11(12)17)13(18)14-4-2-3-8(14)7-16/h5-8,17H,2-4H2,1H3
InChIKeyLPQDFASZRNIYMD-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.11
Rot. Bonds4

About 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde

1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde (PubChem CID 73117320) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
PubChem CID73117320
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
SMILESCOc1cc(C(=O)N2CCCC2C=O)c([N+](=O)[O-])cc1O
InChIInChI=1S/C13H14N2O6/c1-21-12-5-9(10(15(19)20)6-11(12)17)13(18)14-4-2-3-8(14)7-16/h5-8,17H,2-4H2,1H3
InChIKeyLPQDFASZRNIYMD-UHFFFAOYSA-N
XLogP1.11
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87981167
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide
CID 87989223
butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87377183
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
CID 74552344
[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
CID 140882285
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 90564595
(2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
CID 67023816

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde (CID 73117320) is 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde is COc1cc(C(=O)N2CCCC2C=O)c([N+](=O)[O-])cc1O.
What is the InChIKey of 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde?
The InChIKey is LPQDFASZRNIYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-21-12-5-9(10(15(19)20)6-11(12)17)13(18)14-4-2-3-8(14)7-16/h5-8,17H,2-4H2,1H3.
What are the key properties of 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde?
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde has a molecular weight of 294.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 73117320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).