1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol

C11H13N3O5 — CID 66220935

IUPAC1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(CN2CCC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c15-10-3-4-12(7-10)6-8-1-2-9(13(16)17)5-11(8)14(18)19/h1-2,5,10,15H,3-4,6-7H2
InChIKeySJXNOYFQHUJNDT-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.07
Rot. Bonds4

About 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol

1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol (PubChem CID 66220935) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
PubChem CID66220935
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(CN2CCC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c15-10-3-4-12(7-10)6-8-1-2-9(13(16)17)5-11(8)14(18)19/h1-2,5,10,15H,3-4,6-7H2
InChIKeySJXNOYFQHUJNDT-UHFFFAOYSA-N
XLogP1.07
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
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

(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol
CID 81207931
1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one
CID 114500202
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
(3R)-1-[(6-nitroquinolin-2-yl)methyl]pyrrolidin-3-ol
CID 71416087
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 119933867
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol (CID 66220935) is 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol is O=[N+]([O-])c1ccc(CN2CCC(O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol?
The InChIKey is SJXNOYFQHUJNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c15-10-3-4-12(7-10)6-8-1-2-9(13(16)17)5-11(8)14(18)19/h1-2,5,10,15H,3-4,6-7H2.
What are the key properties of 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol?
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol has a molecular weight of 267.24 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66220935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).