3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine

C16H17N3O4 — CID 70542552

IUPAC3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine
SMILESCC(=O)c1cccc(C(=O)O)c1O.NC(N)=Nc1ccccc1
InChIInChI=1S/C9H8O4.C7H9N3/c1-5(10)6-3-2-4-7(8(6)11)9(12)13;8-7(9)10-6-4-2-1-3-5-6/h2-4,11H,1H3,(H,12,13);1-5H,(H4,8,9,10)
InChIKeySIAATVCVUYQLNC-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.88
Rot. Bonds3

About 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine

3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine (PubChem CID 70542552) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine.

Molecular Properties

Compound Name3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine
PubChem CID70542552
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine
SMILESCC(=O)c1cccc(C(=O)O)c1O.NC(N)=Nc1ccccc1
InChIInChI=1S/C9H8O4.C7H9N3/c1-5(10)6-3-2-4-7(8(6)11)9(12)13;8-7(9)10-6-4-2-1-3-5-6/h2-4,11H,1H3,(H,12,13);1-5H,(H4,8,9,10)
InChIKeySIAATVCVUYQLNC-UHFFFAOYSA-N
XLogP1.88
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine
CID 70542197
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
bis(2-phenylguanidine);dihydrochloride
CID 160984545
3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 67076238
2-hydroxy-3-prop-1-en-2-ylbenzoic acid
CID 11423898
deuteriomethane;ethane;2-phenylguanidine
CID 91130505
ethanol;2-phenylguanidine
CID 172840613
2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid
CID 142130881
(3-acetyl-2-hydroxyphenyl)azanium
CID 58330574
3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium
CID 67506139
potassium;3-acetyl-2-hydroxybenzoate;dihydrate
CID 67923270
4-(diaminomethylideneamino)benzoic acid;hydron;chloride
CID 46863877

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine?
The IUPAC name of 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine (CID 70542552) is 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine.
What is the SMILES notation for 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine?
The canonical SMILES for 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine is CC(=O)c1cccc(C(=O)O)c1O.NC(N)=Nc1ccccc1.
What is the InChIKey of 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine?
The InChIKey is SIAATVCVUYQLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C7H9N3/c1-5(10)6-3-2-4-7(8(6)11)9(12)13;8-7(9)10-6-4-2-1-3-5-6/h2-4,11H,1H3,(H,12,13);1-5H,(H4,8,9,10).
What are the key properties of 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine?
3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine has a molecular weight of 315.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine is sourced from PubChem (CID 70542552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).