4-(2-chloro-4-nitrophenoxy)butan-2-one

C10H10ClNO4 — CID 60666840

IUPAC4-(2-chloro-4-nitrophenoxy)butan-2-one
SMILESCC(=O)CCOc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H10ClNO4/c1-7(13)4-5-16-10-3-2-8(12(14)15)6-9(10)11/h2-3,6H,4-5H2,1H3
InChIKeyBDGYDKLUCUIMRX-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.61
Rot. Bonds5

About 4-(2-chloro-4-nitrophenoxy)butan-2-one

4-(2-chloro-4-nitrophenoxy)butan-2-one (PubChem CID 60666840) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 4-(2-chloro-4-nitrophenoxy)butan-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-nitrophenoxy)butan-2-one
PubChem CID60666840
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name4-(2-chloro-4-nitrophenoxy)butan-2-one
SMILESCC(=O)CCOc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H10ClNO4/c1-7(13)4-5-16-10-3-2-8(12(14)15)6-9(10)11/h2-3,6H,4-5H2,1H3
InChIKeyBDGYDKLUCUIMRX-UHFFFAOYSA-N
XLogP2.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-nitrophenyl) acetate
CID 14345185
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
4-(3-nitrophenoxy)butan-2-one
CID 60693072
3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
CID 115870766
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine
CID 29015244
1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 35796656
1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
CID 2284502
4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitrophenoxy)butan-2-one?
The IUPAC name of 4-(2-chloro-4-nitrophenoxy)butan-2-one (CID 60666840) is 4-(2-chloro-4-nitrophenoxy)butan-2-one.
What is the SMILES notation for 4-(2-chloro-4-nitrophenoxy)butan-2-one?
The canonical SMILES for 4-(2-chloro-4-nitrophenoxy)butan-2-one is CC(=O)CCOc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-(2-chloro-4-nitrophenoxy)butan-2-one?
The InChIKey is BDGYDKLUCUIMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-7(13)4-5-16-10-3-2-8(12(14)15)6-9(10)11/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(2-chloro-4-nitrophenoxy)butan-2-one?
4-(2-chloro-4-nitrophenoxy)butan-2-one has a molecular weight of 243.65 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitrophenoxy)butan-2-one is sourced from PubChem (CID 60666840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).