4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one

C14H18N2O4 — CID 84556137

IUPAC4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C14H18N2O4/c17-14(15-9-3-4-10-15)8-5-11-20-13-7-2-1-6-12(13)16(18)19/h1-2,6-7H,3-5,8-11H2
InChIKeyPLSJRLSULLXSGJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.38
Rot. Bonds6

About 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one

4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 84556137) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
PubChem CID84556137
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C14H18N2O4/c17-14(15-9-3-4-10-15)8-5-11-20-13-7-2-1-6-12(13)16(18)19/h1-2,6-7H,3-5,8-11H2
InChIKeyPLSJRLSULLXSGJ-UHFFFAOYSA-N
XLogP2.38
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
CID 84556000
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119379852
1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one
CID 84550980
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 119519199
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112487
N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one (CID 84556137) is 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one is O=C(CCCOc1ccccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is PLSJRLSULLXSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-14(15-9-3-4-10-15)8-5-11-20-13-7-2-1-6-12(13)16(18)19/h1-2,6-7H,3-5,8-11H2.
What are the key properties of 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one?
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 278.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 84556137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).