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

C11H13N3O5 — CID 106673724

IUPAC(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CC(O)C(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c12-7-2-1-6(3-8(7)14(18)19)11(17)13-4-9(15)10(16)5-13/h1-3,9-10,15-16H,4-5,12H2
InChIKeyUKWVGFCRAWEQSQ-UHFFFAOYSA-N
MW267.24 g/mol
LogP-0.65
Rot. Bonds2

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

(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106673724) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106673724
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CC(O)C(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c12-7-2-1-6(3-8(7)14(18)19)11(17)13-4-9(15)10(16)5-13/h1-3,9-10,15-16H,4-5,12H2
InChIKeyUKWVGFCRAWEQSQ-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

(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611717
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220786
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
N-(2-aminoethyl)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119482085
(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125145767
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673725
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106673724) is (4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is Nc1ccc(C(=O)N2CC(O)C(O)C2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is UKWVGFCRAWEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c12-7-2-1-6(3-8(7)14(18)19)11(17)13-4-9(15)10(16)5-13/h1-3,9-10,15-16H,4-5,12H2.
What are the key properties of (4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(4-amino-3-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 (4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106673724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).