CID 174089296

C18H18BN2O2 — CID 174089296

IUPAC—
SMILESCC1=C(C)C2=C([B]1)N=C1N(c3ccc(C)cc3)CC[C@@]1(O)C2=O
InChIInChI=1S/C18H18BN2O2/c1-10-4-6-13(7-5-10)21-9-8-18(23)15(22)14-11(2)12(3)19-16(14)20-17(18)21/h4-7,23H,8-9H2,1-3H3/t18-/m1/s1
InChIKeyMRWSRPRIGKWORW-GOSISDBHSA-N
MW305.17 g/mol
LogP2.14
Rot. Bonds1

About CID 174089296

CID 174089296 (PubChem CID 174089296) has the molecular formula C18H18BN2O2 and a molecular weight of 305.17 g/mol.

Molecular Properties

Compound NameCID 174089296
PubChem CID174089296
Molecular FormulaC18H18BN2O2
Molecular Weight305.17 g/mol
Exact Mass305.15
IUPAC Name—
SMILESCC1=C(C)C2=C([B]1)N=C1N(c3ccc(C)cc3)CC[C@@]1(O)C2=O
InChIInChI=1S/C18H18BN2O2/c1-10-4-6-13(7-5-10)21-9-8-18(23)15(22)14-11(2)12(3)19-16(14)20-17(18)21/h4-7,23H,8-9H2,1-3H3/t18-/m1/s1
InChIKeyMRWSRPRIGKWORW-GOSISDBHSA-N
XLogP2.14
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174089296?
The IUPAC name of CID 174089296 (CID 174089296) is not available.
What is the SMILES notation for CID 174089296?
The canonical SMILES for CID 174089296 is CC1=C(C)C2=C([B]1)N=C1N(c3ccc(C)cc3)CC[C@@]1(O)C2=O.
What is the InChIKey of CID 174089296?
The InChIKey is MRWSRPRIGKWORW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18BN2O2/c1-10-4-6-13(7-5-10)21-9-8-18(23)15(22)14-11(2)12(3)19-16(14)20-17(18)21/h4-7,23H,8-9H2,1-3H3/t18-/m1/s1.
What are the key properties of CID 174089296?
CID 174089296 has a molecular weight of 305.17 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089296 is sourced from PubChem (CID 174089296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).