but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride

C9H17ClN2O — CID 140525020

IUPACbut-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride
SMILESC=CC(=O)N[N+](C)(C)CC=CC.[Cl-]
InChIInChI=1S/C9H16N2O.ClH/c1-5-7-8-11(3,4)10-9(12)6-2;/h5-7H,2,8H2,1,3-4H3;1H
InChIKeyLQBCWPVHPDQYOG-UHFFFAOYSA-N
MW204.70 g/mol
LogP-2.14
Rot. Bonds4

About but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride

but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride (PubChem CID 140525020) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride.

Molecular Properties

Compound Namebut-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride
PubChem CID140525020
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Namebut-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride
SMILESC=CC(=O)N[N+](C)(C)CC=CC.[Cl-]
InChIInChI=1S/C9H16N2O.ClH/c1-5-7-8-11(3,4)10-9(12)6-2;/h5-7H,2,8H2,1,3-4H3;1H
InChIKeyLQBCWPVHPDQYOG-UHFFFAOYSA-N
XLogP-2.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride?
The IUPAC name of but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride (CID 140525020) is but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride.
What is the SMILES notation for but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride?
The canonical SMILES for but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride is C=CC(=O)N[N+](C)(C)CC=CC.[Cl-].
What is the InChIKey of but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride?
The InChIKey is LQBCWPVHPDQYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.ClH/c1-5-7-8-11(3,4)10-9(12)6-2;/h5-7H,2,8H2,1,3-4H3;1H.
What are the key properties of but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride?
but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride has a molecular weight of 204.70 g/mol, XLogP of -2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl-dimethyl-(prop-2-enoylamino)azanium chloride is sourced from PubChem (CID 140525020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).