CID 177400530

C11H19BN2O2 — CID 177400530

IUPAC—
SMILESCCOC(=O)C[B-]c1n(C(C)C)cc[n+]1C
InChIInChI=1S/C11H19BN2O2/c1-5-16-10(15)8-12-11-13(4)6-7-14(11)9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyNOGUNZSXBCJKPE-UHFFFAOYSA-N
MW222.10 g/mol
LogP0.20
Rot. Bonds5

About CID 177400530

CID 177400530 (PubChem CID 177400530) has the molecular formula C11H19BN2O2 and a molecular weight of 222.10 g/mol.

Molecular Properties

Compound NameCID 177400530
PubChem CID177400530
Molecular FormulaC11H19BN2O2
Molecular Weight222.10 g/mol
Exact Mass222.15
IUPAC Name—
SMILESCCOC(=O)C[B-]c1n(C(C)C)cc[n+]1C
InChIInChI=1S/C11H19BN2O2/c1-5-16-10(15)8-12-11-13(4)6-7-14(11)9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyNOGUNZSXBCJKPE-UHFFFAOYSA-N
XLogP0.20
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.10
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-methylimidazol-3-ium-2-carboxylate
CID 150705599
ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate
CID 55008014
CID 162407125
CID 162407125
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate
CID 64866091
ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate
CID 15105600
2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide
CID 87366943
6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate
CID 10935235
ethyl 2-amino-2-(1-propan-2-ylimidazol-2-yl)acetate
CID 83439070
ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate
CID 64612721
ethyl 2-formamido-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate
CID 66205117

Frequently Asked Questions

What is the IUPAC name of CID 177400530?
The IUPAC name of CID 177400530 (CID 177400530) is not available.
What is the SMILES notation for CID 177400530?
The canonical SMILES for CID 177400530 is CCOC(=O)C[B-]c1n(C(C)C)cc[n+]1C.
What is the InChIKey of CID 177400530?
The InChIKey is NOGUNZSXBCJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BN2O2/c1-5-16-10(15)8-12-11-13(4)6-7-14(11)9(2)3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of CID 177400530?
CID 177400530 has a molecular weight of 222.10 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177400530 is sourced from PubChem (CID 177400530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).