CID 91430855

C14H19BN2O3 — CID 91430855

IUPAC—
SMILESCC.[B]NC(=O)/C(=C/c1ccc(O)c(C)c1)NC(C)=O
InChIInChI=1S/C12H13BN2O3.C2H6/c1-7-5-9(3-4-11(7)17)6-10(12(18)15-13)14-8(2)16;1-2/h3-6,17H,1-2H3,(H,14,16)(H,15,18);1-2H3/b10-6-;
InChIKeyZWCDINMQCNVOOM-OTUCAILMSA-N
MW274.13 g/mol
LogP1.40
Rot. Bonds3

About CID 91430855

CID 91430855 (PubChem CID 91430855) has the molecular formula C14H19BN2O3 and a molecular weight of 274.13 g/mol.

Molecular Properties

Compound NameCID 91430855
PubChem CID91430855
Molecular FormulaC14H19BN2O3
Molecular Weight274.13 g/mol
Exact Mass274.15
IUPAC Name—
SMILESCC.[B]NC(=O)/C(=C/c1ccc(O)c(C)c1)NC(C)=O
InChIInChI=1S/C12H13BN2O3.C2H6/c1-7-5-9(3-4-11(7)17)6-10(12(18)15-13)14-8(2)16;1-2/h3-6,17H,1-2H3,(H,14,16)(H,15,18);1-2H3/b10-6-;
InChIKeyZWCDINMQCNVOOM-OTUCAILMSA-N
XLogP1.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91430855?
The IUPAC name of CID 91430855 (CID 91430855) is not available.
What is the SMILES notation for CID 91430855?
The canonical SMILES for CID 91430855 is CC.[B]NC(=O)/C(=C/c1ccc(O)c(C)c1)NC(C)=O.
What is the InChIKey of CID 91430855?
The InChIKey is ZWCDINMQCNVOOM-OTUCAILMSA-N. The full InChI is InChI=1S/C12H13BN2O3.C2H6/c1-7-5-9(3-4-11(7)17)6-10(12(18)15-13)14-8(2)16;1-2/h3-6,17H,1-2H3,(H,14,16)(H,15,18);1-2H3/b10-6-;.
What are the key properties of CID 91430855?
CID 91430855 has a molecular weight of 274.13 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91430855 is sourced from PubChem (CID 91430855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).