1-heptan-3-yloxy-2-(nitrosomethyl)benzene

C14H21NO2 — CID 54200294

IUPAC1-heptan-3-yloxy-2-(nitrosomethyl)benzene
SMILESCCCCC(CC)Oc1ccccc1CN=O
InChIInChI=1S/C14H21NO2/c1-3-5-9-13(4-2)17-14-10-7-6-8-12(14)11-15-16/h6-8,10,13H,3-5,9,11H2,1-2H3
InChIKeyPOTBMAMIZGEETH-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.30
Rot. Bonds8

About 1-heptan-3-yloxy-2-(nitrosomethyl)benzene

1-heptan-3-yloxy-2-(nitrosomethyl)benzene (PubChem CID 54200294) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-heptan-3-yloxy-2-(nitrosomethyl)benzene.

Molecular Properties

Compound Name1-heptan-3-yloxy-2-(nitrosomethyl)benzene
PubChem CID54200294
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-heptan-3-yloxy-2-(nitrosomethyl)benzene
SMILESCCCCC(CC)Oc1ccccc1CN=O
InChIInChI=1S/C14H21NO2/c1-3-5-9-13(4-2)17-14-10-7-6-8-12(14)11-15-16/h6-8,10,13H,3-5,9,11H2,1-2H3
InChIKeyPOTBMAMIZGEETH-UHFFFAOYSA-N
XLogP4.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-di(octan-3-yloxy)benzene
CID 168861859
1-(3-methylnonoxy)-2-(nitrosomethyl)benzene
CID 91105555
oxo-bis[(2-pentan-3-yloxyphenyl)methoxy]phosphanium
CID 18760590
2-(2-ethylphenoxy)pentan-1-amine
CID 83044721
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943
1-bromo-2-hexan-3-yloxybenzene
CID 66986707
1-[2-(nitrosomethyl)phenyl]octan-2-ol
CID 54314605
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
2-tetradecan-5-yloxybenzoic acid
CID 54162173
2-[(3R)-heptan-3-yl]oxy-5-methylaniline
CID 40788232
1-butan-2-yloxy-2-ethylbenzene
CID 64763289
heptan-3-yl benzenesulfonate
CID 89440387

Frequently Asked Questions

What is the IUPAC name of 1-heptan-3-yloxy-2-(nitrosomethyl)benzene?
The IUPAC name of 1-heptan-3-yloxy-2-(nitrosomethyl)benzene (CID 54200294) is 1-heptan-3-yloxy-2-(nitrosomethyl)benzene.
What is the SMILES notation for 1-heptan-3-yloxy-2-(nitrosomethyl)benzene?
The canonical SMILES for 1-heptan-3-yloxy-2-(nitrosomethyl)benzene is CCCCC(CC)Oc1ccccc1CN=O.
What is the InChIKey of 1-heptan-3-yloxy-2-(nitrosomethyl)benzene?
The InChIKey is POTBMAMIZGEETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-9-13(4-2)17-14-10-7-6-8-12(14)11-15-16/h6-8,10,13H,3-5,9,11H2,1-2H3.
What are the key properties of 1-heptan-3-yloxy-2-(nitrosomethyl)benzene?
1-heptan-3-yloxy-2-(nitrosomethyl)benzene has a molecular weight of 235.33 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-3-yloxy-2-(nitrosomethyl)benzene is sourced from PubChem (CID 54200294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).