methyl 4-carbamimidoyl-3-hydroxybenzoate

C9H10N2O3 — CID 136830223

IUPACmethyl 4-carbamimidoyl-3-hydroxybenzoate
SMILES[H]/N=C(\N)c1ccc(C(=O)OC)cc1O
InChIInChI=1S/C9H10N2O3/c1-14-9(13)5-2-3-6(8(10)11)7(12)4-5/h2-4,12H,1H3,(H3,10,11)
InChIKeyQRSSXSQWYSHWEL-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.46
Rot. Bonds2

About methyl 4-carbamimidoyl-3-hydroxybenzoate

methyl 4-carbamimidoyl-3-hydroxybenzoate (PubChem CID 136830223) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 4-carbamimidoyl-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-carbamimidoyl-3-hydroxybenzoate
PubChem CID136830223
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Namemethyl 4-carbamimidoyl-3-hydroxybenzoate
SMILES[H]/N=C(\N)c1ccc(C(=O)OC)cc1O
InChIInChI=1S/C9H10N2O3/c1-14-9(13)5-2-3-6(8(10)11)7(12)4-5/h2-4,12H,1H3,(H3,10,11)
InChIKeyQRSSXSQWYSHWEL-UHFFFAOYSA-N
XLogP0.46
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.46
H-Bond Donors ≤ 53
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

methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
ethane;4-methoxycarbonylphthalic acid
CID 143938031
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride
CID 126838265
tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate
CID 142092573
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamimidoyl-3-hydroxybenzoate?
The IUPAC name of methyl 4-carbamimidoyl-3-hydroxybenzoate (CID 136830223) is methyl 4-carbamimidoyl-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-carbamimidoyl-3-hydroxybenzoate?
The canonical SMILES for methyl 4-carbamimidoyl-3-hydroxybenzoate is [H]/N=C(\N)c1ccc(C(=O)OC)cc1O.
What is the InChIKey of methyl 4-carbamimidoyl-3-hydroxybenzoate?
The InChIKey is QRSSXSQWYSHWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-14-9(13)5-2-3-6(8(10)11)7(12)4-5/h2-4,12H,1H3,(H3,10,11).
What are the key properties of methyl 4-carbamimidoyl-3-hydroxybenzoate?
methyl 4-carbamimidoyl-3-hydroxybenzoate has a molecular weight of 194.19 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamimidoyl-3-hydroxybenzoate is sourced from PubChem (CID 136830223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).