3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one

C12H14ClNO5 — CID 129100096

IUPAC3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one
SMILESCCOC(O)C(C(C)=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO5/c1-3-19-12(16)11(7(2)15)9-5-4-8(13)6-10(9)14(17)18/h4-6,11-12,16H,3H2,1-2H3
InChIKeyAWAMKPCAFIVKIK-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.28
Rot. Bonds6

About 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one

3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one (PubChem CID 129100096) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one
PubChem CID129100096
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one
SMILESCCOC(O)C(C(C)=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO5/c1-3-19-12(16)11(7(2)15)9-5-4-8(13)6-10(9)14(17)18/h4-6,11-12,16H,3H2,1-2H3
InChIKeyAWAMKPCAFIVKIK-UHFFFAOYSA-N
XLogP2.28
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile
CID 163749169
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899617
1-(2,4-dichlorophenyl)-1-ethoxypropan-2-one
CID 83226646
ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 21250478
(2,4-dichlorophenyl)-(4,5-dimethoxy-2-nitrophenyl)methanol
CID 3743169
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
ethyl 4-(5-chloro-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358858

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one (CID 129100096) is 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one is CCOC(O)C(C(C)=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one?
The InChIKey is AWAMKPCAFIVKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-3-19-12(16)11(7(2)15)9-5-4-8(13)6-10(9)14(17)18/h4-6,11-12,16H,3H2,1-2H3.
What are the key properties of 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one?
3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one has a molecular weight of 287.70 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one is sourced from PubChem (CID 129100096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).