diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride

C8H20ClN3O2 — CID 141088359

IUPACdiazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride
SMILESC=CCNCC=C(C)C(=O)[O-].[Cl-].[NH4+].[NH4+]
InChIInChI=1S/C8H13NO2.ClH.2H3N/c1-3-5-9-6-4-7(2)8(10)11;;;/h3-4,9H,1,5-6H2,2H3,(H,10,11);1H;2*1H3
InChIKeyWOLFMNZFBUTVQY-UHFFFAOYSA-N
MW225.72 g/mol
LogP-2.79
Rot. Bonds5

About diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride

diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride (PubChem CID 141088359) has the molecular formula C8H20ClN3O2 and a molecular weight of 225.72 g/mol. Its IUPAC name is diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride.

Molecular Properties

Compound Namediazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride
PubChem CID141088359
Molecular FormulaC8H20ClN3O2
Molecular Weight225.72 g/mol
Exact Mass225.12
IUPAC Namediazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride
SMILESC=CCNCC=C(C)C(=O)[O-].[Cl-].[NH4+].[NH4+]
InChIInChI=1S/C8H13NO2.ClH.2H3N/c1-3-5-9-6-4-7(2)8(10)11;;;/h3-4,9H,1,5-6H2,2H3,(H,10,11);1H;2*1H3
InChIKeyWOLFMNZFBUTVQY-UHFFFAOYSA-N
XLogP-2.79
TPSA125.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 5-2.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride
CID 75531542
acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
CID 173127954
(E)-2-methylpent-2-enoate
CID 7006461
(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate
CID 22792936
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
N-prop-2-enylprop-2-en-1-amine;dihydrochloride
CID 23073046
N-prop-2-enylprop-2-en-1-amine;hydrofluoride
CID 86146928
dipotassium;3-bromoprop-1-ene;carbonate
CID 86748963
sodium;hydride;N-prop-2-enylprop-2-en-1-amine
CID 173095987
butyl acetate;N-prop-2-enylprop-2-en-1-amine
CID 175248136
2-methyl-N-prop-2-enylhexa-2,5-dienamide
CID 174329237
(E)-5-(diethylamino)-2-methylpent-2-enoate
CID 23330271

Frequently Asked Questions

What is the IUPAC name of diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride?
The IUPAC name of diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride (CID 141088359) is diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride.
What is the SMILES notation for diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride?
The canonical SMILES for diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride is C=CCNCC=C(C)C(=O)[O-].[Cl-].[NH4+].[NH4+].
What is the InChIKey of diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride?
The InChIKey is WOLFMNZFBUTVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.ClH.2H3N/c1-3-5-9-6-4-7(2)8(10)11;;;/h3-4,9H,1,5-6H2,2H3,(H,10,11);1H;2*1H3.
What are the key properties of diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride?
diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride has a molecular weight of 225.72 g/mol, XLogP of -2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride is sourced from PubChem (CID 141088359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).