CID 23599189

C9H16BNO2 — CID 23599189

IUPAC—
SMILES[B]C(=O)N(C)C(C)(C)C(=C)OCC
InChIInChI=1S/C9H16BNO2/c1-6-13-7(2)9(3,4)11(5)8(10)12/h2,6H2,1,3-5H3
InChIKeySXPYKIPAEVXDGQ-UHFFFAOYSA-N
MW181.04 g/mol
LogP1.54
Rot. Bonds4

About CID 23599189

CID 23599189 (PubChem CID 23599189) has the molecular formula C9H16BNO2 and a molecular weight of 181.04 g/mol.

Molecular Properties

Compound NameCID 23599189
PubChem CID23599189
Molecular FormulaC9H16BNO2
Molecular Weight181.04 g/mol
Exact Mass181.13
IUPAC Name—
SMILES[B]C(=O)N(C)C(C)(C)C(=C)OCC
InChIInChI=1S/C9H16BNO2/c1-6-13-7(2)9(3,4)11(5)8(10)12/h2,6H2,1,3-5H3
InChIKeySXPYKIPAEVXDGQ-UHFFFAOYSA-N
XLogP1.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.04
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine
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ethyl 2-methyl-2-[methyl(2-methylprop-2-enoyl)amino]propanoate
CID 174385530
ethyl 2-methyl-2-[methyl(2-methylpropyl)amino]propanoate
CID 115128719
2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 107877501
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
CID 59710928
ethyl 2-ethenoxy-3-methoxy-2-methylbut-3-enoate
CID 10798090
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium
CID 23637831
ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate
CID 87491131
1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate
CID 175060878
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625

Frequently Asked Questions

What is the IUPAC name of CID 23599189?
The IUPAC name of CID 23599189 (CID 23599189) is not available.
What is the SMILES notation for CID 23599189?
The canonical SMILES for CID 23599189 is [B]C(=O)N(C)C(C)(C)C(=C)OCC.
What is the InChIKey of CID 23599189?
The InChIKey is SXPYKIPAEVXDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BNO2/c1-6-13-7(2)9(3,4)11(5)8(10)12/h2,6H2,1,3-5H3.
What are the key properties of CID 23599189?
CID 23599189 has a molecular weight of 181.04 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23599189 is sourced from PubChem (CID 23599189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).