(3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone

C14H18N2O5 — CID 81395819

IUPAC(3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
SMILESCCCC1(O)CN(C(=O)c2c(OC)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O5/c1-3-7-14(18)8-15(9-14)13(17)12-10(16(19)20)5-4-6-11(12)21-2/h4-6,18H,3,7-9H2,1-2H3
InChIKeyPMDNPFYLHIVHRL-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.59
Rot. Bonds5

About (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone

(3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone (PubChem CID 81395819) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
PubChem CID81395819
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
SMILESCCCC1(O)CN(C(=O)c2c(OC)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O5/c1-3-7-14(18)8-15(9-14)13(17)12-10(16(19)20)5-4-6-11(12)21-2/h4-6,18H,3,7-9H2,1-2H3
InChIKeyPMDNPFYLHIVHRL-UHFFFAOYSA-N
XLogP1.59
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
CID 81421108
1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 77103977
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
methyl 2-[(2-methoxy-6-nitrobenzoyl)-methylamino]acetate
CID 81414362
(2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone
CID 154799467
N-ethyl-2-methoxy-6-nitroaniline
CID 89287909
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide
CID 106290157
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
2-nitro-6-octadecoxybenzoic acid
CID 68844040
N-cyclopentyloxy-2-methoxy-6-nitrobenzamide
CID 83235493
3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81395438

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone?
The IUPAC name of (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone (CID 81395819) is (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone.
What is the SMILES notation for (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone?
The canonical SMILES for (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone is CCCC1(O)CN(C(=O)c2c(OC)cccc2[N+](=O)[O-])C1.
What is the InChIKey of (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone?
The InChIKey is PMDNPFYLHIVHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-7-14(18)8-15(9-14)13(17)12-10(16(19)20)5-4-6-11(12)21-2/h4-6,18H,3,7-9H2,1-2H3.
What are the key properties of (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone?
(3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone has a molecular weight of 294.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone is sourced from PubChem (CID 81395819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).