carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride

C10H16ClNO4 — CID 174475976

IUPACcarboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride
SMILESCl.[H]/N=C/CC(C)C(C)(C=C)C(=O)OC(=O)O
InChIInChI=1S/C10H15NO4.ClH/c1-4-10(3,7(2)5-6-11)8(12)15-9(13)14;/h4,6-7,11H,1,5H2,2-3H3,(H,13,14);1H/b11-6+;
InChIKeyHNEVKRGZIPOFME-ICSBZGNSSA-N
MW249.69 g/mol
LogP2.50
Rot. Bonds5

About carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride

carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride (PubChem CID 174475976) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride.

Molecular Properties

Compound Namecarboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride
PubChem CID174475976
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Namecarboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride
SMILESCl.[H]/N=C/CC(C)C(C)(C=C)C(=O)OC(=O)O
InChIInChI=1S/C10H15NO4.ClH/c1-4-10(3,7(2)5-6-11)8(12)15-9(13)14;/h4,6-7,11H,1,5H2,2-3H3,(H,13,14);1H/b11-6+;
InChIKeyHNEVKRGZIPOFME-ICSBZGNSSA-N
XLogP2.50
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethenyl 4-imino-2-methoxybutanoate
CID 163859415
(3R)-5-imino-3-methylpent-1-en-2-ol
CID 152818333
4-imino-2-methylbutanamide
CID 174442854
[(2S)-4-iminobutan-2-yl]-methylcarbamic acid
CID 175269858
carboxy 2,3-dihydroxy-2-methylpropanoate
CID 168863408
methyl 2-methyl-2-(1-phenylethyl)but-3-enoate
CID 174886217
4-imino-2-methylbutanal
CID 148810573
2,2,4,4-tetramethylhex-5-eneperoxoic acid
CID 88598611
carboxy hydrogen carbonate;3-methylpent-1-ene
CID 175053878
2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate
CID 174351541
(Z)-N-(4-iminobutan-2-yl)-2-methylbut-1-en-1-amine
CID 170013258
(2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139802

Frequently Asked Questions

What is the IUPAC name of carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride?
The IUPAC name of carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride (CID 174475976) is carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride.
What is the SMILES notation for carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride?
The canonical SMILES for carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride is Cl.[H]/N=C/CC(C)C(C)(C=C)C(=O)OC(=O)O.
What is the InChIKey of carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride?
The InChIKey is HNEVKRGZIPOFME-ICSBZGNSSA-N. The full InChI is InChI=1S/C10H15NO4.ClH/c1-4-10(3,7(2)5-6-11)8(12)15-9(13)14;/h4,6-7,11H,1,5H2,2-3H3,(H,13,14);1H/b11-6+;.
What are the key properties of carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride?
carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride has a molecular weight of 249.69 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride is sourced from PubChem (CID 174475976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).