(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone

C14H18N2O4 — CID 103747814

IUPAC(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1
InChIInChI=1S/C14H18N2O4/c1-9(2)11-5-6-15(8-11)14(18)10-3-4-12(16(19)20)13(17)7-10/h3-4,7,9,11,17H,5-6,8H2,1-2H3
InChIKeyHCQCOHYBLIVZDK-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.42
Rot. Bonds3

About (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone

(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 103747814) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID103747814
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1
InChIInChI=1S/C14H18N2O4/c1-9(2)11-5-6-15(8-11)14(18)10-3-4-12(16(19)20)13(17)7-10/h3-4,7,9,11,17H,5-6,8H2,1-2H3
InChIKeyHCQCOHYBLIVZDK-UHFFFAOYSA-N
XLogP2.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(3-amino-4-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967044
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 97212484
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62941605

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone (CID 103747814) is (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1.
What is the InChIKey of (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is HCQCOHYBLIVZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)11-5-6-15(8-11)14(18)10-3-4-12(16(19)20)13(17)7-10/h3-4,7,9,11,17H,5-6,8H2,1-2H3.
What are the key properties of (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 278.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103747814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).