ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride

C13H15ClN4O4 — CID 21414314

IUPACethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1n[nH]c2ccc(NC(=O)CN)cc2c1=O.Cl
InChIInChI=1S/C13H14N4O4.ClH/c1-2-21-13(20)11-12(19)8-5-7(15-10(18)6-14)3-4-9(8)16-17-11;/h3-5H,2,6,14H2,1H3,(H,15,18)(H,16,19);1H
InChIKeyZIMKGOWKNXUMNV-UHFFFAOYSA-N
MW326.74 g/mol
LogP0.42
Rot. Bonds4

About ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride

ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride (PubChem CID 21414314) has the molecular formula C13H15ClN4O4 and a molecular weight of 326.74 g/mol. Its IUPAC name is ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride
PubChem CID21414314
Molecular FormulaC13H15ClN4O4
Molecular Weight326.74 g/mol
Exact Mass326.08
IUPAC Nameethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1n[nH]c2ccc(NC(=O)CN)cc2c1=O.Cl
InChIInChI=1S/C13H14N4O4.ClH/c1-2-21-13(20)11-12(19)8-5-7(15-10(18)6-14)3-4-9(8)16-17-11;/h3-5H,2,6,14H2,1H3,(H,15,18)(H,16,19);1H
InChIKeyZIMKGOWKNXUMNV-UHFFFAOYSA-N
XLogP0.42
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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2-amino-N-(1H-indazol-3-yl)acetamide;hydrochloride
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ethyl 3-(1H-indazol-3-ylamino)-3-oxopropanoate
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CID 2523541
methyl 5-[(2-prop-2-enylsulfanylacetyl)amino]-1H-indazole-3-carboxylate
CID 51089012
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2479149
N-[2-(3,4-dimethylanilino)-2-oxoethyl]-1H-indazole-3-carboxamide
CID 170858386
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-1H-indazole-3-carboxamide
CID 110899639
2-amino-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 43708125
2-amino-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 43712593

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride (CID 21414314) is ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride is CCOC(=O)c1n[nH]c2ccc(NC(=O)CN)cc2c1=O.Cl.
What is the InChIKey of ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride?
The InChIKey is ZIMKGOWKNXUMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4.ClH/c1-2-21-13(20)11-12(19)8-5-7(15-10(18)6-14)3-4-9(8)16-17-11;/h3-5H,2,6,14H2,1H3,(H,15,18)(H,16,19);1H.
What are the key properties of ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride?
ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride has a molecular weight of 326.74 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-aminoacetyl)amino]-4-oxo-1H-cinnoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 21414314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).