ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride

C12H13ClN2O3 — CID 18919452

IUPACethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2cc(C(=O)OCC)oc2c1
InChIInChI=1S/C12H12N2O3.ClH/c1-2-16-12(15)10-5-7-3-4-8(11(13)14)6-9(7)17-10;/h3-6H,2H2,1H3,(H3,13,14);1H
InChIKeyWKQDNLQKOXBVQV-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.32
Rot. Bonds3

About ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride

ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 18919452) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID18919452
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Nameethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2cc(C(=O)OCC)oc2c1
InChIInChI=1S/C12H12N2O3.ClH/c1-2-16-12(15)10-5-7-3-4-8(11(13)14)6-9(7)17-10;/h3-6H,2H2,1H3,(H3,13,14);1H
InChIKeyWKQDNLQKOXBVQV-UHFFFAOYSA-N
XLogP2.32
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.32
H-Bond Donors ≤ 52
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

ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate
CID 68814100
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate
CID 169244684
(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid
CID 71577616
2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride
CID 69285026
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride
CID 139605241
ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10168786
3,4-dimethylbenzenecarboximidamide;ethanamine
CID 142030148
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide
CID 11385195

Frequently Asked Questions

What is the IUPAC name of ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride (CID 18919452) is ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc2cc(C(=O)OCC)oc2c1.
What is the InChIKey of ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is WKQDNLQKOXBVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.ClH/c1-2-16-12(15)10-5-7-3-4-8(11(13)14)6-9(7)17-10;/h3-6H,2H2,1H3,(H3,13,14);1H.
What are the key properties of ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 268.70 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 18919452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).