1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene

C17H27NO4 — CID 163715158

IUPAC1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1OCCC(C)CCCC(C)C
InChIInChI=1S/C17H27NO4/c1-13(2)6-5-7-14(3)10-11-22-16-9-8-15(18(19)20)12-17(16)21-4/h8-9,12-14H,5-7,10-11H2,1-4H3
InChIKeyKMRRIHQPBFUATE-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.83
Rot. Bonds10

About 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene

1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene (PubChem CID 163715158) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
PubChem CID163715158
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1OCCC(C)CCCC(C)C
InChIInChI=1S/C17H27NO4/c1-13(2)6-5-7-14(3)10-11-22-16-9-8-15(18(19)20)12-17(16)21-4/h8-9,12-14H,5-7,10-11H2,1-4H3
InChIKeyKMRRIHQPBFUATE-UHFFFAOYSA-N
XLogP4.83
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.83
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-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 22749794
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine
CID 23875814
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
CID 54776512
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
2-(2-methoxy-5-nitrophenoxy)-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8566643
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
CID 60677362
3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide
CID 24531838
3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide
CID 87306703

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene (CID 163715158) is 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene is COc1cc([N+](=O)[O-])ccc1OCCC(C)CCCC(C)C.
What is the InChIKey of 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene?
The InChIKey is KMRRIHQPBFUATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-13(2)6-5-7-14(3)10-11-22-16-9-8-15(18(19)20)12-17(16)21-4/h8-9,12-14H,5-7,10-11H2,1-4H3.
What are the key properties of 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene?
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene has a molecular weight of 309.41 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 163715158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).