1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone

C14H18N2O4 — CID 104541039

IUPAC1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone
SMILESCC(C)C1(O)CN(C(=O)Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N2O4/c1-10(2)14(18)8-15(9-14)13(17)7-11-4-3-5-12(6-11)16(19)20/h3-6,10,18H,7-9H2,1-2H3
InChIKeyBFNNMBDUDQYXNB-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.37
Rot. Bonds4

About 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone

1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone (PubChem CID 104541039) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone
PubChem CID104541039
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone
SMILESCC(C)C1(O)CN(C(=O)Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N2O4/c1-10(2)14(18)8-15(9-14)13(17)7-11-4-3-5-12(6-11)16(19)20/h3-6,10,18H,7-9H2,1-2H3
InChIKeyBFNNMBDUDQYXNB-UHFFFAOYSA-N
XLogP1.37
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.37
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

sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
N-(4-methylpiperidin-4-yl)-2-(3-nitrophenyl)acetamide
CID 114696422
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431
2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 119202503
ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate
CID 75430671
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone?
The IUPAC name of 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone (CID 104541039) is 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone is CC(C)C1(O)CN(C(=O)Cc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone?
The InChIKey is BFNNMBDUDQYXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(2)14(18)8-15(9-14)13(17)7-11-4-3-5-12(6-11)16(19)20/h3-6,10,18H,7-9H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone?
1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone has a molecular weight of 278.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone is sourced from PubChem (CID 104541039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).