3-methylbenzoic acid;nitrous acid

C8H9NO4 — CID 175097452

IUPAC3-methylbenzoic acid;nitrous acid
SMILESCc1cccc(C(=O)O)c1.O=NO
InChIInChI=1S/C8H8O2.HNO2/c1-6-3-2-4-7(5-6)8(9)10;2-1-3/h2-5H,1H3,(H,9,10);(H,2,3)
InChIKeyXEDAHHRFMAYKAY-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.84
Rot. Bonds1

About 3-methylbenzoic acid;nitrous acid

3-methylbenzoic acid;nitrous acid (PubChem CID 175097452) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-methylbenzoic acid;nitrous acid.

Molecular Properties

Compound Name3-methylbenzoic acid;nitrous acid
PubChem CID175097452
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-methylbenzoic acid;nitrous acid
SMILESCc1cccc(C(=O)O)c1.O=NO
InChIInChI=1S/C8H8O2.HNO2/c1-6-3-2-4-7(5-6)8(9)10;2-1-3/h2-5H,1H3,(H,9,10);(H,2,3)
InChIKeyXEDAHHRFMAYKAY-UHFFFAOYSA-N
XLogP1.84
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylbenzoic acid
CID 7418
benzene-1,3-diol;3-methylbenzoic acid
CID 174723405
3-methylbenzoic acid;3-methylideneoxiran-2-one
CID 174975521
bis(3-methylphenyl)methanone
CID 17848
3-methylbenzoic acid;1-methylpiperazine
CID 174580798
(3-methylbenzoyl)azanium
CID 153183849
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
nitrous acid;toluene
CID 156614054

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzoic acid;nitrous acid?
The IUPAC name of 3-methylbenzoic acid;nitrous acid (CID 175097452) is 3-methylbenzoic acid;nitrous acid.
What is the SMILES notation for 3-methylbenzoic acid;nitrous acid?
The canonical SMILES for 3-methylbenzoic acid;nitrous acid is Cc1cccc(C(=O)O)c1.O=NO.
What is the InChIKey of 3-methylbenzoic acid;nitrous acid?
The InChIKey is XEDAHHRFMAYKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.HNO2/c1-6-3-2-4-7(5-6)8(9)10;2-1-3/h2-5H,1H3,(H,9,10);(H,2,3).
What are the key properties of 3-methylbenzoic acid;nitrous acid?
3-methylbenzoic acid;nitrous acid has a molecular weight of 183.16 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzoic acid;nitrous acid is sourced from PubChem (CID 175097452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).