(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C12H15N3O4 — CID 103358237

IUPAC(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc([N+](=O)[O-])c(N)c2)C1
InChIInChI=1S/C12H15N3O4/c1-12(17)4-5-14(7-12)11(16)8-2-3-10(15(18)19)9(13)6-8/h2-3,6,17H,4-5,7,13H2,1H3
InChIKeyONQOMFIDDBTTFV-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.77
Rot. Bonds2

About (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103358237) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103358237
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc([N+](=O)[O-])c(N)c2)C1
InChIInChI=1S/C12H15N3O4/c1-12(17)4-5-14(7-12)11(16)8-2-3-10(15(18)19)9(13)6-8/h2-3,6,17H,4-5,7,13H2,1H3
InChIKeyONQOMFIDDBTTFV-UHFFFAOYSA-N
XLogP0.77
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
CID 103726828
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358168
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028
[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358178
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362
(3-amino-4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62681407
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(3-amino-4-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967044
(4-bromo-3-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103855287
(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113343512

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103358237) is (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CC1(O)CCN(C(=O)c2ccc([N+](=O)[O-])c(N)c2)C1.
What is the InChIKey of (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is ONQOMFIDDBTTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-12(17)4-5-14(7-12)11(16)8-2-3-10(15(18)19)9(13)6-8/h2-3,6,17H,4-5,7,13H2,1H3.
What are the key properties of (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 265.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103358237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).