CID 176998352

C9H7BN2O2 — CID 176998352

IUPAC—
SMILES[B]c1cc(C(=O)OC)c2[nH]ncc2c1
InChIInChI=1S/C9H7BN2O2/c1-14-9(13)7-3-6(10)2-5-4-11-12-8(5)7/h2-4H,1H3,(H,11,12)
InChIKeyKCJAEHFPLBCXHO-UHFFFAOYSA-N
MW185.98 g/mol
LogP0.14
Rot. Bonds1

About CID 176998352

CID 176998352 (PubChem CID 176998352) has the molecular formula C9H7BN2O2 and a molecular weight of 185.98 g/mol.

Molecular Properties

Compound NameCID 176998352
PubChem CID176998352
Molecular FormulaC9H7BN2O2
Molecular Weight185.98 g/mol
Exact Mass186.06
IUPAC Name—
SMILES[B]c1cc(C(=O)OC)c2[nH]ncc2c1
InChIInChI=1S/C9H7BN2O2/c1-14-9(13)7-3-6(10)2-5-4-11-12-8(5)7/h2-4H,1H3,(H,11,12)
InChIKeyKCJAEHFPLBCXHO-UHFFFAOYSA-N
XLogP0.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.98
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-methoxyphenyl)-1H-indazole-7-carboxylate
CID 171662055
methyl 7-(trifluoromethyl)-1H-indazole-5-carboxylate
CID 67491553
methyl 5-bromo-6-chloro-1H-indazole-7-carboxylate
CID 164940209
methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate
CID 167501849
methyl 5-methoxy-1H-indazole-6-carboxylate
CID 76846397
methyl 6-methoxy-1H-indazole-5-carboxylate
CID 131750256
2-(methanesulfonamido)ethyl 5-methyl-1H-indazole-7-carboxylate
CID 155946386
methyl 2-chloro-5-(1H-indazole-7-carbonylamino)benzoate
CID 34163636
methyl 7-chloro-4-fluoro-1H-indazole-5-carboxylate
CID 155161685
methyl 6-amino-1H-indazole-7-carboxylate
CID 12637848
methyl 6-propan-2-yloxy-1H-indazole-5-carboxylate
CID 167136916
5-fluoro-1H-indazole-7-carboxylic acid
CID 76846417

Frequently Asked Questions

What is the IUPAC name of CID 176998352?
The IUPAC name of CID 176998352 (CID 176998352) is not available.
What is the SMILES notation for CID 176998352?
The canonical SMILES for CID 176998352 is [B]c1cc(C(=O)OC)c2[nH]ncc2c1.
What is the InChIKey of CID 176998352?
The InChIKey is KCJAEHFPLBCXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BN2O2/c1-14-9(13)7-3-6(10)2-5-4-11-12-8(5)7/h2-4H,1H3,(H,11,12).
What are the key properties of CID 176998352?
CID 176998352 has a molecular weight of 185.98 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176998352 is sourced from PubChem (CID 176998352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).