5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene

C12H16ClNO2 — CID 91345599

IUPAC5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene
SMILESCc1cc(C(Cl)N=O)cc(C)c1OC(C)C
InChIInChI=1S/C12H16ClNO2/c1-7(2)16-11-8(3)5-10(6-9(11)4)12(13)14-15/h5-7,12H,1-4H3
InChIKeyRHGRSOAWMYVLKX-UHFFFAOYSA-N
MW241.72 g/mol
LogP4.09
Rot. Bonds4

About 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene

5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene (PubChem CID 91345599) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene
PubChem CID91345599
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene
SMILESCc1cc(C(Cl)N=O)cc(C)c1OC(C)C
InChIInChI=1S/C12H16ClNO2/c1-7(2)16-11-8(3)5-10(6-9(11)4)12(13)14-15/h5-7,12H,1-4H3
InChIKeyRHGRSOAWMYVLKX-UHFFFAOYSA-N
XLogP4.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1,3,5-trimethyl-2-propan-2-yloxybenzene
CID 142216481
1,3-dimethyl-2-propan-2-yloxy-5-propan-2-ylsulfanylbenzene
CID 171366141
2-(3,5-dimethyl-2-propan-2-yloxyphenyl)acetic acid
CID 82267526
2,3-difluoro-1,5-dimethyl-4-propan-2-yloxybenzene
CID 143612370
2-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)acetic acid
CID 82266792
3-chloro-2,5-dimethyl-6-propan-2-yloxyaniline
CID 82266805
5-bromo-3-methyl-2-propan-2-yloxybenzaldehyde
CID 83901418
N-ethyl-3,5-dimethyl-2-propan-2-yloxyaniline
CID 82267547
2,2-dichloro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanol
CID 164892670
1-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)butan-1-one
CID 82266800
N-[(3,5-dimethyl-4-propan-2-yloxyphenyl)methyl]cyclopropanamine
CID 43276848
2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone
CID 82266293

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene?
The IUPAC name of 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene (CID 91345599) is 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene.
What is the SMILES notation for 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene?
The canonical SMILES for 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene is Cc1cc(C(Cl)N=O)cc(C)c1OC(C)C.
What is the InChIKey of 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene?
The InChIKey is RHGRSOAWMYVLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7(2)16-11-8(3)5-10(6-9(11)4)12(13)14-15/h5-7,12H,1-4H3.
What are the key properties of 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene?
5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene has a molecular weight of 241.72 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(nitroso)methyl]-1,3-dimethyl-2-propan-2-yloxybenzene is sourced from PubChem (CID 91345599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).