1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone

C12H14ClNO5 — CID 175036046

IUPAC1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone
SMILESCOc1cc(C(=O)C[N+](=O)[O-])ccc1OCCCCl
InChIInChI=1S/C12H14ClNO5/c1-18-12-7-9(10(15)8-14(16)17)3-4-11(12)19-6-2-5-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyNGKJFTVLAYYBMT-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.16
Rot. Bonds8

About 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone

1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone (PubChem CID 175036046) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone.

Molecular Properties

Compound Name1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone
PubChem CID175036046
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone
SMILESCOc1cc(C(=O)C[N+](=O)[O-])ccc1OCCCCl
InChIInChI=1S/C12H14ClNO5/c1-18-12-7-9(10(15)8-14(16)17)3-4-11(12)19-6-2-5-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyNGKJFTVLAYYBMT-UHFFFAOYSA-N
XLogP2.16
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.16
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-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-butoxy-3-methoxybenzamide
CID 47102628
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone?
The IUPAC name of 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone (CID 175036046) is 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone.
What is the SMILES notation for 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone?
The canonical SMILES for 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone is COc1cc(C(=O)C[N+](=O)[O-])ccc1OCCCCl.
What is the InChIKey of 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone?
The InChIKey is NGKJFTVLAYYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-18-12-7-9(10(15)8-14(16)17)3-4-11(12)19-6-2-5-13/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone?
1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone has a molecular weight of 287.70 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-2-nitroethanone is sourced from PubChem (CID 175036046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).