1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one

C11H11Cl2NO3 — CID 10061973

IUPAC1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H11Cl2NO3/c1-6(2)3-10(15)8-4-7(12)5-9(11(8)13)14(16)17/h4-6H,3H2,1-2H3
InChIKeyDWMFVCZMMFSSEB-UHFFFAOYSA-N
MW276.12 g/mol
LogP4.13
Rot. Bonds4

About 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one

1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one (PubChem CID 10061973) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one
PubChem CID10061973
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H11Cl2NO3/c1-6(2)3-10(15)8-4-7(12)5-9(11(8)13)14(16)17/h4-6H,3H2,1-2H3
InChIKeyDWMFVCZMMFSSEB-UHFFFAOYSA-N
XLogP4.13
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2,5-dichloro-3-nitrophenyl)butan-1-one
CID 121380940
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
CID 171022692
1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one
CID 174655658
2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide
CID 88867201
5-chloro-2-fluoro-3-nitrobenzoyl chloride
CID 165349862
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
[2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone
CID 134109032
propan-2-yl 2-chloro-3,5-dinitrobenzoate
CID 15728260
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
CID 64699173

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one (CID 10061973) is 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one is CC(C)CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one?
The InChIKey is DWMFVCZMMFSSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-6(2)3-10(15)8-4-7(12)5-9(11(8)13)14(16)17/h4-6H,3H2,1-2H3.
What are the key properties of 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one?
1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one has a molecular weight of 276.12 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one is sourced from PubChem (CID 10061973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).