1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene

C12H17NO4 — CID 91621448

IUPAC1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1COCC(C)C
InChIInChI=1S/C12H17NO4/c1-9(2)7-17-8-10-6-11(13(14)15)4-5-12(10)16-3/h4-6,9H,7-8H2,1-3H3
InChIKeyONFQWHWRCUEFFS-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.78
Rot. Bonds6

About 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene

1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene (PubChem CID 91621448) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
PubChem CID91621448
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1COCC(C)C
InChIInChI=1S/C12H17NO4/c1-9(2)7-17-8-10-6-11(13(14)15)4-5-12(10)16-3/h4-6,9H,7-8H2,1-3H3
InChIKeyONFQWHWRCUEFFS-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62548321
N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline
CID 106449247
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate
CID 55309435
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66219193
2-[(4-ethylphenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 60656846
N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
CID 60677362

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene?
The IUPAC name of 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene (CID 91621448) is 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene.
What is the SMILES notation for 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene?
The canonical SMILES for 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene is COc1ccc([N+](=O)[O-])cc1COCC(C)C.
What is the InChIKey of 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene?
The InChIKey is ONFQWHWRCUEFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9(2)7-17-8-10-6-11(13(14)15)4-5-12(10)16-3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene?
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene has a molecular weight of 239.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene is sourced from PubChem (CID 91621448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).