1-(2,6-dichloro-3-nitrophenyl)butan-1-one

C10H9Cl2NO3 — CID 162147986

IUPAC1-(2,6-dichloro-3-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H9Cl2NO3/c1-2-3-8(14)9-6(11)4-5-7(10(9)12)13(15)16/h4-5H,2-3H2,1H3
InChIKeyQQPAZSQZPXWZJY-UHFFFAOYSA-N
MW262.09 g/mol
LogP3.88
Rot. Bonds4

About 1-(2,6-dichloro-3-nitrophenyl)butan-1-one

1-(2,6-dichloro-3-nitrophenyl)butan-1-one (PubChem CID 162147986) has the molecular formula C10H9Cl2NO3 and a molecular weight of 262.09 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name1-(2,6-dichloro-3-nitrophenyl)butan-1-one
PubChem CID162147986
Molecular FormulaC10H9Cl2NO3
Molecular Weight262.09 g/mol
Exact Mass261.00
IUPAC Name1-(2,6-dichloro-3-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H9Cl2NO3/c1-2-3-8(14)9-6(11)4-5-7(10(9)12)13(15)16/h4-5H,2-3H2,1H3
InChIKeyQQPAZSQZPXWZJY-UHFFFAOYSA-N
XLogP3.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 53.88
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

ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one
CID 13060671
1-(2,5-dichloro-3-nitrophenyl)butan-1-one
CID 121380940
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
1-(3-chloro-2,4-dinitrophenyl)propan-1-one
CID 174987779
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
1-(2-chloro-6-hydroxyphenyl)butan-1-one
CID 130034391
N-(4-aminophenyl)-2,6-dichloro-N-methyl-3-nitrobenzamide
CID 140860131
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-nitrophenyl)butan-1-one?
The IUPAC name of 1-(2,6-dichloro-3-nitrophenyl)butan-1-one (CID 162147986) is 1-(2,6-dichloro-3-nitrophenyl)butan-1-one.
What is the SMILES notation for 1-(2,6-dichloro-3-nitrophenyl)butan-1-one?
The canonical SMILES for 1-(2,6-dichloro-3-nitrophenyl)butan-1-one is CCCC(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-nitrophenyl)butan-1-one?
The InChIKey is QQPAZSQZPXWZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3/c1-2-3-8(14)9-6(11)4-5-7(10(9)12)13(15)16/h4-5H,2-3H2,1H3.
What are the key properties of 1-(2,6-dichloro-3-nitrophenyl)butan-1-one?
1-(2,6-dichloro-3-nitrophenyl)butan-1-one has a molecular weight of 262.09 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-nitrophenyl)butan-1-one is sourced from PubChem (CID 162147986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).