benzoic acid;guanidine

C8H11N3O2 — CID 56843764

IUPACbenzoic acid;guanidine
SMILESO=C(O)c1ccccc1.[H]N=C(N)N
InChIInChI=1S/C7H6O2.CH5N3/c8-7(9)6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H,8,9);(H5,2,3,4)
InChIKeyDNOSZYUZVCJLMM-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.22
Rot. Bonds1

About benzoic acid;guanidine

benzoic acid;guanidine (PubChem CID 56843764) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is benzoic acid;guanidine.

Molecular Properties

Compound Namebenzoic acid;guanidine
PubChem CID56843764
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Namebenzoic acid;guanidine
SMILESO=C(O)c1ccccc1.[H]N=C(N)N
InChIInChI=1S/C7H6O2.CH5N3/c8-7(9)6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H,8,9);(H5,2,3,4)
InChIKeyDNOSZYUZVCJLMM-UHFFFAOYSA-N
XLogP0.22
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;guanidine?
The IUPAC name of benzoic acid;guanidine (CID 56843764) is benzoic acid;guanidine.
What is the SMILES notation for benzoic acid;guanidine?
The canonical SMILES for benzoic acid;guanidine is O=C(O)c1ccccc1.[H]N=C(N)N.
What is the InChIKey of benzoic acid;guanidine?
The InChIKey is DNOSZYUZVCJLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.CH5N3/c8-7(9)6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H,8,9);(H5,2,3,4).
What are the key properties of benzoic acid;guanidine?
benzoic acid;guanidine has a molecular weight of 181.19 g/mol, XLogP of 0.22, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;guanidine is sourced from PubChem (CID 56843764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).