CID 153004769

C18H18BN4O5 — CID 153004769

IUPAC—
SMILESCNC(=O)C[B]NC(=O)Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C18H18BN4O5/c1-20-17(26)10-19-21-16(25)9-11-8-12(6-7-15(11)24)22-23-14-5-3-2-4-13(14)18(27)28/h2-8,24H,9-10H2,1H3,(H,20,26)(H,21,25)(H,27,28)/b23-22+
InChIKeyANAQNWQRQQBQKG-GHVJWSGMSA-N
MW381.18 g/mol
LogP1.95
Rot. Bonds8

About CID 153004769

CID 153004769 (PubChem CID 153004769) has the molecular formula C18H18BN4O5 and a molecular weight of 381.18 g/mol.

Molecular Properties

Compound NameCID 153004769
PubChem CID153004769
Molecular FormulaC18H18BN4O5
Molecular Weight381.18 g/mol
Exact Mass381.14
IUPAC Name—
SMILESCNC(=O)C[B]NC(=O)Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C18H18BN4O5/c1-20-17(26)10-19-21-16(25)9-11-8-12(6-7-15(11)24)22-23-14-5-3-2-4-13(14)18(27)28/h2-8,24H,9-10H2,1H3,(H,20,26)(H,21,25)(H,27,28)/b23-22+
InChIKeyANAQNWQRQQBQKG-GHVJWSGMSA-N
XLogP1.95
TPSA140.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153004769?
The IUPAC name of CID 153004769 (CID 153004769) is not available.
What is the SMILES notation for CID 153004769?
The canonical SMILES for CID 153004769 is CNC(=O)C[B]NC(=O)Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O.
What is the InChIKey of CID 153004769?
The InChIKey is ANAQNWQRQQBQKG-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H18BN4O5/c1-20-17(26)10-19-21-16(25)9-11-8-12(6-7-15(11)24)22-23-14-5-3-2-4-13(14)18(27)28/h2-8,24H,9-10H2,1H3,(H,20,26)(H,21,25)(H,27,28)/b23-22+.
What are the key properties of CID 153004769?
CID 153004769 has a molecular weight of 381.18 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153004769 is sourced from PubChem (CID 153004769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).