2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one

C16H20ClNO5 — CID 172547295

IUPAC2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one
SMILESC=C(COc1cc(Cl)c(OC)cc1[N+](=O)[O-])C(=O)CC(C)(C)C
InChIInChI=1S/C16H20ClNO5/c1-10(13(19)8-16(2,3)4)9-23-15-6-11(17)14(22-5)7-12(15)18(20)21/h6-7H,1,8-9H2,2-5H3
InChIKeyLVJCGRBXEXZELU-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.20
Rot. Bonds7

About 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one

2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one (PubChem CID 172547295) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one
PubChem CID172547295
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one
SMILESC=C(COc1cc(Cl)c(OC)cc1[N+](=O)[O-])C(=O)CC(C)(C)C
InChIInChI=1S/C16H20ClNO5/c1-10(13(19)8-16(2,3)4)9-23-15-6-11(17)14(22-5)7-12(15)18(20)21/h6-7H,1,8-9H2,2-5H3
InChIKeyLVJCGRBXEXZELU-UHFFFAOYSA-N
XLogP4.20
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
2-(2-chloro-4-methoxy-5-nitrophenyl)acetic acid
CID 171002675
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
4-chloro-2-(2-methylprop-2-enoxy)-5-nitrobenzamide
CID 156695367
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751407
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one?
The IUPAC name of 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one (CID 172547295) is 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one is C=C(COc1cc(Cl)c(OC)cc1[N+](=O)[O-])C(=O)CC(C)(C)C.
What is the InChIKey of 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one?
The InChIKey is LVJCGRBXEXZELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-10(13(19)8-16(2,3)4)9-23-15-6-11(17)14(22-5)7-12(15)18(20)21/h6-7H,1,8-9H2,2-5H3.
What are the key properties of 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one?
2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one has a molecular weight of 341.79 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 172547295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).