4-methylbenzoic acid;molecular nitrogen;hydrochloride

C8H9ClN2O2 — CID 174650579

IUPAC4-methylbenzoic acid;molecular nitrogen;hydrochloride
SMILESCc1ccc(C(=O)O)cc1.Cl.N#N
InChIInChI=1S/C8H8O2.ClH.N2/c1-6-2-4-7(5-3-6)8(9)10;;1-2/h2-5H,1H3,(H,9,10);1H;
InChIKeyVPAOIWKYQAFNSH-UHFFFAOYSA-N
MW200.63 g/mol
LogP2.15
Rot. Bonds1

About 4-methylbenzoic acid;molecular nitrogen;hydrochloride

4-methylbenzoic acid;molecular nitrogen;hydrochloride (PubChem CID 174650579) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is 4-methylbenzoic acid;molecular nitrogen;hydrochloride.

Molecular Properties

Compound Name4-methylbenzoic acid;molecular nitrogen;hydrochloride
PubChem CID174650579
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name4-methylbenzoic acid;molecular nitrogen;hydrochloride
SMILESCc1ccc(C(=O)O)cc1.Cl.N#N
InChIInChI=1S/C8H8O2.ClH.N2/c1-6-2-4-7(5-3-6)8(9)10;;1-2/h2-5H,1H3,(H,9,10);1H;
InChIKeyVPAOIWKYQAFNSH-UHFFFAOYSA-N
XLogP2.15
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoic acid;molecular nitrogen;hydrochloride?
The IUPAC name of 4-methylbenzoic acid;molecular nitrogen;hydrochloride (CID 174650579) is 4-methylbenzoic acid;molecular nitrogen;hydrochloride.
What is the SMILES notation for 4-methylbenzoic acid;molecular nitrogen;hydrochloride?
The canonical SMILES for 4-methylbenzoic acid;molecular nitrogen;hydrochloride is Cc1ccc(C(=O)O)cc1.Cl.N#N.
What is the InChIKey of 4-methylbenzoic acid;molecular nitrogen;hydrochloride?
The InChIKey is VPAOIWKYQAFNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.ClH.N2/c1-6-2-4-7(5-3-6)8(9)10;;1-2/h2-5H,1H3,(H,9,10);1H;.
What are the key properties of 4-methylbenzoic acid;molecular nitrogen;hydrochloride?
4-methylbenzoic acid;molecular nitrogen;hydrochloride has a molecular weight of 200.63 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoic acid;molecular nitrogen;hydrochloride is sourced from PubChem (CID 174650579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).