1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene

C12H16ClNO3 — CID 54498169

IUPAC1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene
SMILESCOc1ccc(OCC(N=O)C(C)(C)Cl)cc1
InChIInChI=1S/C12H16ClNO3/c1-12(2,13)11(14-15)8-17-10-6-4-9(16-3)5-7-10/h4-7,11H,8H2,1-3H3
InChIKeyYAOWGCFIHAJUST-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.23
Rot. Bonds6

About 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene

1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene (PubChem CID 54498169) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene.

Molecular Properties

Compound Name1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene
PubChem CID54498169
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene
SMILESCOc1ccc(OCC(N=O)C(C)(C)Cl)cc1
InChIInChI=1S/C12H16ClNO3/c1-12(2,13)11(14-15)8-17-10-6-4-9(16-3)5-7-10/h4-7,11H,8H2,1-3H3
InChIKeyYAOWGCFIHAJUST-UHFFFAOYSA-N
XLogP3.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene?
The IUPAC name of 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene (CID 54498169) is 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene.
What is the SMILES notation for 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene?
The canonical SMILES for 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene is COc1ccc(OCC(N=O)C(C)(C)Cl)cc1.
What is the InChIKey of 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene?
The InChIKey is YAOWGCFIHAJUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,13)11(14-15)8-17-10-6-4-9(16-3)5-7-10/h4-7,11H,8H2,1-3H3.
What are the key properties of 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene?
1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene has a molecular weight of 257.72 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3-methyl-2-nitrosobutoxy)-4-methoxybenzene is sourced from PubChem (CID 54498169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).