1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone

C12H14ClNO5 — CID 71743727

IUPAC1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCCl
InChIInChI=1S/C12H14ClNO5/c1-8(15)9-6-11(18-2)12(19-5-3-4-13)7-10(9)14(16)17/h6-7H,3-5H2,1-2H3
InChIKeyHRVQZRCLRPJMQQ-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.81
Rot. Bonds7

About 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone

1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone (PubChem CID 71743727) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
PubChem CID71743727
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
SMILESCOc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCCl
InChIInChI=1S/C12H14ClNO5/c1-8(15)9-6-11(18-2)12(19-5-3-4-13)7-10(9)14(16)17/h6-7H,3-5H2,1-2H3
InChIKeyHRVQZRCLRPJMQQ-UHFFFAOYSA-N
XLogP2.81
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 59523504
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate
CID 67588721
methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
CID 11100298
2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate
CID 132918246
4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline
CID 142317770
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone (CID 71743727) is 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone is COc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCCl.
What is the InChIKey of 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone?
The InChIKey is HRVQZRCLRPJMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-8(15)9-6-11(18-2)12(19-5-3-4-13)7-10(9)14(16)17/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone?
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone has a molecular weight of 287.70 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone is sourced from PubChem (CID 71743727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).