nitroso 2,5-dimethylbenzoate

C9H9NO3 — CID 175399120

IUPACnitroso 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)ON=O)c1
InChIInChI=1S/C9H9NO3/c1-6-3-4-7(2)8(5-6)9(11)13-10-12/h3-5H,1-2H3
InChIKeyIJFJLARZOGJWJB-UHFFFAOYSA-N
MW179.17 g/mol
LogP2.14
Rot. Bonds2

About nitroso 2,5-dimethylbenzoate

nitroso 2,5-dimethylbenzoate (PubChem CID 175399120) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is nitroso 2,5-dimethylbenzoate.

Molecular Properties

Compound Namenitroso 2,5-dimethylbenzoate
PubChem CID175399120
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namenitroso 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)ON=O)c1
InChIInChI=1S/C9H9NO3/c1-6-3-4-7(2)8(5-6)9(11)13-10-12/h3-5H,1-2H3
InChIKeyIJFJLARZOGJWJB-UHFFFAOYSA-N
XLogP2.14
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

nitroso 2-methylbenzoate
CID 175187431
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate
CID 17380525
benzoyl 2,5-dimethylbenzoate
CID 87941827
iodomethyl 2,5-dimethylbenzoate
CID 23448965
[2-(carbamoylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519687
2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
CID 173266764
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 17422299
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
CID 42886743
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588

Frequently Asked Questions

What is the IUPAC name of nitroso 2,5-dimethylbenzoate?
The IUPAC name of nitroso 2,5-dimethylbenzoate (CID 175399120) is nitroso 2,5-dimethylbenzoate.
What is the SMILES notation for nitroso 2,5-dimethylbenzoate?
The canonical SMILES for nitroso 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)ON=O)c1.
What is the InChIKey of nitroso 2,5-dimethylbenzoate?
The InChIKey is IJFJLARZOGJWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-3-4-7(2)8(5-6)9(11)13-10-12/h3-5H,1-2H3.
What are the key properties of nitroso 2,5-dimethylbenzoate?
nitroso 2,5-dimethylbenzoate has a molecular weight of 179.17 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 2,5-dimethylbenzoate is sourced from PubChem (CID 175399120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).