(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H16N2O6 — CID 11673777

IUPAC(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1O
InChIInChI=1S/C13H16N2O6/c1-21-12-5-9(10(15(19)20)6-11(12)17)13(18)14-4-2-3-8(14)7-16/h5-6,8,16-17H,2-4,7H2,1H3/t8-/m0/s1
InChIKeyFIPIECMMJKFXKB-QMMMGPOBSA-N
MW296.28 g/mol
LogP0.91
Rot. Bonds4

About (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 11673777) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID11673777
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1O
InChIInChI=1S/C13H16N2O6/c1-21-12-5-9(10(15(19)20)6-11(12)17)13(18)14-4-2-3-8(14)7-16/h5-6,8,16-17H,2-4,7H2,1H3/t8-/m0/s1
InChIKeyFIPIECMMJKFXKB-QMMMGPOBSA-N
XLogP0.91
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
CID 73117320
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 159200028
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071
(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473392
prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 11002603
(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 11673777) is (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1O.
What is the InChIKey of (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FIPIECMMJKFXKB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-21-12-5-9(10(15(19)20)6-11(12)17)13(18)14-4-2-3-8(14)7-16/h5-6,8,16-17H,2-4,7H2,1H3/t8-/m0/s1.
What are the key properties of (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 296.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11673777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).