(3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone

C13H17N3O5 — CID 106673753

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H17N3O5/c1-2-14-8-3-4-10(16(20)21)9(5-8)13(19)15-6-11(17)12(18)7-15/h3-5,11-12,14,17-18H,2,6-7H2,1H3
InChIKeyPAMLJCSVDQWFHF-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.20
Rot. Bonds4

About (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone

(3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone (PubChem CID 106673753) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone
PubChem CID106673753
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H17N3O5/c1-2-14-8-3-4-10(16(20)21)9(5-8)13(19)15-6-11(17)12(18)7-15/h3-5,11-12,14,17-18H,2,6-7H2,1H3
InChIKeyPAMLJCSVDQWFHF-UHFFFAOYSA-N
XLogP0.20
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.20
H-Bond Donors ≤ 53
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

2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
CID 62174045
[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62172348
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzamide
CID 62169978
5-(ethylamino)-N-(2-methylcyclopropyl)-2-nitrobenzamide
CID 62408662
5-(ethylamino)-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 63863167
5-(ethylamino)-2-nitro-N-piperidin-1-ylbenzamide
CID 83016700
N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
CID 62169452
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
N-ethyl-5-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62179542
N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
CID 62171493
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzamide
CID 55042834
5-(ethylamino)-N-methyl-2-nitro-N-propan-2-ylbenzamide
CID 62167053

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone (CID 106673753) is (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone is CCNc1ccc([N+](=O)[O-])c(C(=O)N2CC(O)C(O)C2)c1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone?
The InChIKey is PAMLJCSVDQWFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-14-8-3-4-10(16(20)21)9(5-8)13(19)15-6-11(17)12(18)7-15/h3-5,11-12,14,17-18H,2,6-7H2,1H3.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone?
(3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone has a molecular weight of 295.30 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone is sourced from PubChem (CID 106673753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).