nitroso 2-methylbenzoate

C8H7NO3 — CID 175187431

IUPACnitroso 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=O
InChIInChI=1S/C8H7NO3/c1-6-4-2-3-5-7(6)8(10)12-9-11/h2-5H,1H3
InChIKeyPQNOJDQJKHIJHH-UHFFFAOYSA-N
MW165.15 g/mol
LogP1.83
Rot. Bonds2

About nitroso 2-methylbenzoate

nitroso 2-methylbenzoate (PubChem CID 175187431) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is nitroso 2-methylbenzoate.

Molecular Properties

Compound Namenitroso 2-methylbenzoate
PubChem CID175187431
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Namenitroso 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=O
InChIInChI=1S/C8H7NO3/c1-6-4-2-3-5-7(6)8(10)12-9-11/h2-5H,1H3
InChIKeyPQNOJDQJKHIJHH-UHFFFAOYSA-N
XLogP1.83
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.83
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

[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
CID 5228996
bromo 2-methylbenzoate
CID 67185739
ethane;methane;methyl 2-methylbenzoate
CID 168902289
nitroso 3-methyl-2-octylbenzoate
CID 174730391
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
2-methylbenzamide;molecular hydrogen
CID 177161283
[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
CID 133221307
trimethylsilyl 2-methylbenzoate
CID 577266
triethylsilyl 2-methylbenzoate
CID 102243806
[(Z)-(4-bromophenyl)methylideneamino] 2-methylbenzoate
CID 5396246
phosphono 2-methylbenzoate
CID 66728080
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999

Frequently Asked Questions

What is the IUPAC name of nitroso 2-methylbenzoate?
The IUPAC name of nitroso 2-methylbenzoate (CID 175187431) is nitroso 2-methylbenzoate.
What is the SMILES notation for nitroso 2-methylbenzoate?
The canonical SMILES for nitroso 2-methylbenzoate is Cc1ccccc1C(=O)ON=O.
What is the InChIKey of nitroso 2-methylbenzoate?
The InChIKey is PQNOJDQJKHIJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-6-4-2-3-5-7(6)8(10)12-9-11/h2-5H,1H3.
What are the key properties of nitroso 2-methylbenzoate?
nitroso 2-methylbenzoate has a molecular weight of 165.15 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 2-methylbenzoate is sourced from PubChem (CID 175187431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).