(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C11H13N3O5 — CID 106673811

IUPAC(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1cccc(C(=O)N2CC(O)C(O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c12-7-3-1-2-6(10(7)14(18)19)11(17)13-4-8(15)9(16)5-13/h1-3,8-9,15-16H,4-5,12H2
InChIKeyJJHRWYQFQMNVSY-UHFFFAOYSA-N
MW267.24 g/mol
LogP-0.65
Rot. Bonds2

About (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106673811) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106673811
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1cccc(C(=O)N2CC(O)C(O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c12-7-3-1-2-6(10(7)14(18)19)11(17)13-4-8(15)9(16)5-13/h1-3,8-9,15-16H,4-5,12H2
InChIKeyJJHRWYQFQMNVSY-UHFFFAOYSA-N
XLogP-0.65
TPSA129.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 115548225
(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 115548549
(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115549321
(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 115549075
(3-amino-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 115548782
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107211013
(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115548833
3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 115548879
(3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone
CID 161398002
(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106673811) is (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is Nc1cccc(C(=O)N2CC(O)C(O)C2)c1[N+](=O)[O-].
What is the InChIKey of (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is JJHRWYQFQMNVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c12-7-3-1-2-6(10(7)14(18)19)11(17)13-4-8(15)9(16)5-13/h1-3,8-9,15-16H,4-5,12H2.
What are the key properties of (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 267.24 g/mol, XLogP of -0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106673811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).