4-(5-chloro-2-nitrophenoxy)butan-2-one

C10H10ClNO4 — CID 62306218

IUPAC4-(5-chloro-2-nitrophenoxy)butan-2-one
SMILESCC(=O)CCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-7(13)4-5-16-10-6-8(11)2-3-9(10)12(14)15/h2-3,6H,4-5H2,1H3
InChIKeySNWIMZZVOZRKAE-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.61
Rot. Bonds5

About 4-(5-chloro-2-nitrophenoxy)butan-2-one

4-(5-chloro-2-nitrophenoxy)butan-2-one (PubChem CID 62306218) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenoxy)butan-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenoxy)butan-2-one
PubChem CID62306218
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name4-(5-chloro-2-nitrophenoxy)butan-2-one
SMILESCC(=O)CCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-7(13)4-5-16-10-6-8(11)2-3-9(10)12(14)15/h2-3,6H,4-5H2,1H3
InChIKeySNWIMZZVOZRKAE-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

3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
CID 105344440
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 55057809
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
CID 62305539
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
CID 82891988
4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide
CID 63034270
3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 62305023

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenoxy)butan-2-one?
The IUPAC name of 4-(5-chloro-2-nitrophenoxy)butan-2-one (CID 62306218) is 4-(5-chloro-2-nitrophenoxy)butan-2-one.
What is the SMILES notation for 4-(5-chloro-2-nitrophenoxy)butan-2-one?
The canonical SMILES for 4-(5-chloro-2-nitrophenoxy)butan-2-one is CC(=O)CCOc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-chloro-2-nitrophenoxy)butan-2-one?
The InChIKey is SNWIMZZVOZRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-7(13)4-5-16-10-6-8(11)2-3-9(10)12(14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(5-chloro-2-nitrophenoxy)butan-2-one?
4-(5-chloro-2-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-(5-chloro-2-nitrophenoxy)butan-2-one is sourced from PubChem (CID 62306218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).