2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one

C15H17NO6 — CID 101357889

IUPAC2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one
SMILESCOc1cc(C(O)C2=CCCCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H17NO6/c1-21-13-7-10(11(16(19)20)8-14(13)22-2)15(18)9-5-3-4-6-12(9)17/h5,7-8,15,18H,3-4,6H2,1-2H3
InChIKeyFPOOGMZQKFBDDW-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.32
Rot. Bonds5

About 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one

2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one (PubChem CID 101357889) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one
PubChem CID101357889
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one
SMILESCOc1cc(C(O)C2=CCCCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H17NO6/c1-21-13-7-10(11(16(19)20)8-14(13)22-2)15(18)9-5-3-4-6-12(9)17/h5,7-8,15,18H,3-4,6H2,1-2H3
InChIKeyFPOOGMZQKFBDDW-UHFFFAOYSA-N
XLogP2.32
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one
CID 101357892
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
(2,4-dichlorophenyl)-(4,5-dimethoxy-2-nitrophenyl)methanol
CID 3743169
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171233083
(R)-cyclohexyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171213468
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one (CID 101357889) is 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one is COc1cc(C(O)C2=CCCCC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The InChIKey is FPOOGMZQKFBDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-21-13-7-10(11(16(19)20)8-14(13)22-2)15(18)9-5-3-4-6-12(9)17/h5,7-8,15,18H,3-4,6H2,1-2H3.
What are the key properties of 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one has a molecular weight of 307.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 101357889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).