1-carbamimidoylguanidine;methyl 2-hydroxybenzoate

C10H15N5O3 — CID 176546663

IUPAC1-carbamimidoylguanidine;methyl 2-hydroxybenzoate
SMILESCOC(=O)c1ccccc1O.[H]/N=C(\N)N/C(N)=N/[H]
InChIInChI=1S/C8H8O3.C2H7N5/c1-11-8(10)6-4-2-3-5-7(6)9;3-1(4)7-2(5)6/h2-5,9H,1H3;(H7,3,4,5,6,7)
InChIKeyKNWRDGBVYXKIML-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.46
Rot. Bonds1

About 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate

1-carbamimidoylguanidine;methyl 2-hydroxybenzoate (PubChem CID 176546663) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name1-carbamimidoylguanidine;methyl 2-hydroxybenzoate
PubChem CID176546663
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name1-carbamimidoylguanidine;methyl 2-hydroxybenzoate
SMILESCOC(=O)c1ccccc1O.[H]/N=C(\N)N/C(N)=N/[H]
InChIInChI=1S/C8H8O3.C2H7N5/c1-11-8(10)6-4-2-3-5-7(6)9;3-1(4)7-2(5)6/h2-5,9H,1H3;(H7,3,4,5,6,7)
InChIKeyKNWRDGBVYXKIML-UHFFFAOYSA-N
XLogP-0.46
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

methyl 2-hydroxybenzoate;urea
CID 174888687
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-hydroxybenzoate;phenylhydrazine
CID 159763478
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydroxybenzoate;pyrimidine
CID 157250950
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
[amino(methylsulfanyl)phosphoryl]oxymethane;methyl 2-hydroxybenzoate
CID 175273966
1,3-dioxolan-2-one;methyl 2-hydroxybenzoate
CID 158443718
carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate
CID 159882393
methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate
CID 99990401
[2-[carbamimidoyl(methyl)amino]acetyl] 2-hydroxybenzoate
CID 87823173

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate?
The IUPAC name of 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate (CID 176546663) is 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate.
What is the SMILES notation for 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate?
The canonical SMILES for 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate is COC(=O)c1ccccc1O.[H]/N=C(\N)N/C(N)=N/[H].
What is the InChIKey of 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate?
The InChIKey is KNWRDGBVYXKIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C2H7N5/c1-11-8(10)6-4-2-3-5-7(6)9;3-1(4)7-2(5)6/h2-5,9H,1H3;(H7,3,4,5,6,7).
What are the key properties of 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate?
1-carbamimidoylguanidine;methyl 2-hydroxybenzoate has a molecular weight of 253.26 g/mol, XLogP of -0.46, 1 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoylguanidine;methyl 2-hydroxybenzoate is sourced from PubChem (CID 176546663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).