1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene

C12H17NO4 — CID 15473959

IUPAC1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene
SMILESCOc1ccc(C(CC(C)[N+](=O)[O-])OC)cc1
InChIInChI=1S/C12H17NO4/c1-9(13(14)15)8-12(17-3)10-4-6-11(16-2)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeySNUZXYAENUZTSF-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.44
Rot. Bonds6

About 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene

1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene (PubChem CID 15473959) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene
PubChem CID15473959
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene
SMILESCOc1ccc(C(CC(C)[N+](=O)[O-])OC)cc1
InChIInChI=1S/C12H17NO4/c1-9(13(14)15)8-12(17-3)10-4-6-11(16-2)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeySNUZXYAENUZTSF-UHFFFAOYSA-N
XLogP2.44
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.44
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-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
CID 54163355
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
CID 125114620
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine
CID 102591337
4-methoxy-1,4-bis(4-methoxyphenyl)butan-1-one
CID 15310595
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639
1-(3-bromo-1-methoxybut-3-enyl)-4-methoxybenzene
CID 102380603

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene?
The IUPAC name of 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene (CID 15473959) is 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene.
What is the SMILES notation for 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene?
The canonical SMILES for 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene is COc1ccc(C(CC(C)[N+](=O)[O-])OC)cc1.
What is the InChIKey of 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene?
The InChIKey is SNUZXYAENUZTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9(13(14)15)8-12(17-3)10-4-6-11(16-2)7-5-10/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene?
1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene has a molecular weight of 239.27 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene is sourced from PubChem (CID 15473959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).