CID 123511579

C8H7BN2O2 — CID 123511579

IUPAC—
SMILES[B]c1ccc(C(=O)C(=O)NN)cc1
InChIInChI=1S/C8H7BN2O2/c9-6-3-1-5(2-4-6)7(12)8(13)11-10/h1-4H,10H2,(H,11,13)
InChIKeyOTPACIHFIVMOJY-UHFFFAOYSA-N
MW173.97 g/mol
LogP-1.35
Rot. Bonds2

About CID 123511579

CID 123511579 (PubChem CID 123511579) has the molecular formula C8H7BN2O2 and a molecular weight of 173.97 g/mol.

Molecular Properties

Compound NameCID 123511579
PubChem CID123511579
Molecular FormulaC8H7BN2O2
Molecular Weight173.97 g/mol
Exact Mass174.06
IUPAC Name—
SMILES[B]c1ccc(C(=O)C(=O)NN)cc1
InChIInChI=1S/C8H7BN2O2/c9-6-3-1-5(2-4-6)7(12)8(13)11-10/h1-4H,10H2,(H,11,13)
InChIKeyOTPACIHFIVMOJY-UHFFFAOYSA-N
XLogP-1.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.97
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 153373554
[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid
CID 69111970
4-fluorobenzohydrazide
CID 9972
CID 145238312
CID 145238312
4-[[4-(hydrazinecarbonyl)phenyl]diazenyl]benzohydrazide
CID 88534888
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
ethane;4-methylbenzohydrazide
CID 143952809
4-[4-(hydrazinecarbonyl)phenoxy]benzamide
CID 145084998

Frequently Asked Questions

What is the IUPAC name of CID 123511579?
The IUPAC name of CID 123511579 (CID 123511579) is not available.
What is the SMILES notation for CID 123511579?
The canonical SMILES for CID 123511579 is [B]c1ccc(C(=O)C(=O)NN)cc1.
What is the InChIKey of CID 123511579?
The InChIKey is OTPACIHFIVMOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BN2O2/c9-6-3-1-5(2-4-6)7(12)8(13)11-10/h1-4H,10H2,(H,11,13).
What are the key properties of CID 123511579?
CID 123511579 has a molecular weight of 173.97 g/mol, XLogP of -1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123511579 is sourced from PubChem (CID 123511579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).