1-(2-chloro-5-nitrophenoxy)pentan-2-one

C11H12ClNO4 — CID 63990783

IUPAC1-(2-chloro-5-nitrophenoxy)pentan-2-one
SMILESCCCC(=O)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClNO4/c1-2-3-9(14)7-17-11-6-8(13(15)16)4-5-10(11)12/h4-6H,2-3,7H2,1H3
InChIKeyWTTADQPKMOSXTA-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.00
Rot. Bonds6

About 1-(2-chloro-5-nitrophenoxy)pentan-2-one

1-(2-chloro-5-nitrophenoxy)pentan-2-one (PubChem CID 63990783) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenoxy)pentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenoxy)pentan-2-one
PubChem CID63990783
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name1-(2-chloro-5-nitrophenoxy)pentan-2-one
SMILESCCCC(=O)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClNO4/c1-2-3-9(14)7-17-11-6-8(13(15)16)4-5-10(11)12/h4-6H,2-3,7H2,1H3
InChIKeyWTTADQPKMOSXTA-UHFFFAOYSA-N
XLogP3.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.00
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

1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197
2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103067273
ethyl 2-amino-4-(2-chloro-5-nitrophenoxy)butanoate
CID 63990596
3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
CID 63992973
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067268
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenoxy)pentan-2-one?
The IUPAC name of 1-(2-chloro-5-nitrophenoxy)pentan-2-one (CID 63990783) is 1-(2-chloro-5-nitrophenoxy)pentan-2-one.
What is the SMILES notation for 1-(2-chloro-5-nitrophenoxy)pentan-2-one?
The canonical SMILES for 1-(2-chloro-5-nitrophenoxy)pentan-2-one is CCCC(=O)COc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenoxy)pentan-2-one?
The InChIKey is WTTADQPKMOSXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-2-3-9(14)7-17-11-6-8(13(15)16)4-5-10(11)12/h4-6H,2-3,7H2,1H3.
What are the key properties of 1-(2-chloro-5-nitrophenoxy)pentan-2-one?
1-(2-chloro-5-nitrophenoxy)pentan-2-one has a molecular weight of 257.67 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenoxy)pentan-2-one is sourced from PubChem (CID 63990783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).