CID 175683781

C18H11N3O2 — CID 175683781

IUPAC—
SMILES[CH2][C]C1(O[CH2])c2ccccc2-c2ccc(C(=O)N=C([N])[N])cc21
InChIInChI=1S/C18H11N3O2/c1-3-18(23-2)14-7-5-4-6-12(14)13-9-8-11(10-15(13)18)16(22)21-17(19)20/h4-10H,1-2H2
InChIKeyKCQCZDSGNFLKSY-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.27
Rot. Bonds3

About CID 175683781

CID 175683781 (PubChem CID 175683781) has the molecular formula C18H11N3O2 and a molecular weight of 301.31 g/mol.

Molecular Properties

Compound NameCID 175683781
PubChem CID175683781
Molecular FormulaC18H11N3O2
Molecular Weight301.31 g/mol
Exact Mass301.09
IUPAC Name—
SMILES[CH2][C]C1(O[CH2])c2ccccc2-c2ccc(C(=O)N=C([N])[N])cc21
InChIInChI=1S/C18H11N3O2/c1-3-18(23-2)14-7-5-4-6-12(14)13-9-8-11(10-15(13)18)16(22)21-17(19)20/h4-10H,1-2H2
InChIKeyKCQCZDSGNFLKSY-UHFFFAOYSA-N
XLogP2.27
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175683781?
The IUPAC name of CID 175683781 (CID 175683781) is not available.
What is the SMILES notation for CID 175683781?
The canonical SMILES for CID 175683781 is [CH2][C]C1(O[CH2])c2ccccc2-c2ccc(C(=O)N=C([N])[N])cc21.
What is the InChIKey of CID 175683781?
The InChIKey is KCQCZDSGNFLKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2/c1-3-18(23-2)14-7-5-4-6-12(14)13-9-8-11(10-15(13)18)16(22)21-17(19)20/h4-10H,1-2H2.
What are the key properties of CID 175683781?
CID 175683781 has a molecular weight of 301.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175683781 is sourced from PubChem (CID 175683781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).