2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide

C10H20BrNO2 — CID 158166720

IUPAC2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide
SMILESC=C(C[N+](C)(C)CCC)C(=O)OC.[Br-]
InChIInChI=1S/C10H20NO2.BrH/c1-6-7-11(3,4)8-9(2)10(12)13-5;/h2,6-8H2,1,3-5H3;1H/q+1;/p-1
InChIKeyFNFVHZKKYGVIPA-UHFFFAOYSA-M
MW266.18 g/mol
LogP-1.79
Rot. Bonds5

About 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide

2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide (PubChem CID 158166720) has the molecular formula C10H20BrNO2 and a molecular weight of 266.18 g/mol. Its IUPAC name is 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide.

Molecular Properties

Compound Name2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide
PubChem CID158166720
Molecular FormulaC10H20BrNO2
Molecular Weight266.18 g/mol
Exact Mass265.07
IUPAC Name2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide
SMILESC=C(C[N+](C)(C)CCC)C(=O)OC.[Br-]
InChIInChI=1S/C10H20NO2.BrH/c1-6-7-11(3,4)8-9(2)10(12)13-5;/h2,6-8H2,1,3-5H3;1H/q+1;/p-1
InChIKeyFNFVHZKKYGVIPA-UHFFFAOYSA-M
XLogP-1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonylprop-2-enyl(trimethyl)azanium chloride
CID 174784224
2-methoxycarbonylprop-2-enyl-dimethyl-(5-oxohept-6-enyl)azanium
CID 159688307
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
dimethyl-bis(2-methylidene-3-oxobutyl)azanium bromide
CID 163711713
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
CID 88686669
dimethyl-[(2-methylprop-2-enoylamino)methyl]-propylazanium bromide
CID 87673706
3-methoxycarbonylbut-3-enoic acid
CID 4613903
methyl 3-methoxy-2-methylidenebut-3-enoate
CID 123350799
dodecyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 12573210
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide?
The IUPAC name of 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide (CID 158166720) is 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide.
What is the SMILES notation for 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide?
The canonical SMILES for 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide is C=C(C[N+](C)(C)CCC)C(=O)OC.[Br-].
What is the InChIKey of 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide?
The InChIKey is FNFVHZKKYGVIPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.BrH/c1-6-7-11(3,4)8-9(2)10(12)13-5;/h2,6-8H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide?
2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide has a molecular weight of 266.18 g/mol, XLogP of -1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylprop-2-enyl-dimethyl-propylazanium bromide is sourced from PubChem (CID 158166720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).