CID 163395737

C7H7BN2O2 — CID 163395737

IUPAC—
SMILES[B]c1cnc(C(=O)OCC)nc1
InChIInChI=1S/C7H7BN2O2/c1-2-12-7(11)6-9-3-5(8)4-10-6/h3-4H,2H2,1H3
InChIKeyDBLPBADUHSDQFY-UHFFFAOYSA-N
MW161.96 g/mol
LogP-0.55
Rot. Bonds2

About CID 163395737

CID 163395737 (PubChem CID 163395737) has the molecular formula C7H7BN2O2 and a molecular weight of 161.96 g/mol.

Molecular Properties

Compound NameCID 163395737
PubChem CID163395737
Molecular FormulaC7H7BN2O2
Molecular Weight161.96 g/mol
Exact Mass162.06
IUPAC Name—
SMILES[B]c1cnc(C(=O)OCC)nc1
InChIInChI=1S/C7H7BN2O2/c1-2-12-7(11)6-9-3-5(8)4-10-6/h3-4H,2H2,1H3
InChIKeyDBLPBADUHSDQFY-UHFFFAOYSA-N
XLogP-0.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.96
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
CID 75201258
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 5-piperazin-1-ylpyrimidine-2-carboxylate
CID 90194836
iodomethyl 5-methylpyrimidine-2-carboxylate
CID 171833423
ethyl 1,3-oxazole-2-carboxylate
CID 18465927
ethyl 1,3-selenazole-5-carboxylate
CID 141442834
ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
5-ethoxycarbonylpyrazine-2-carboxylate
CID 86656579
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
ethyl 2-methyl-1,3-oxazole-5-carboxylate
CID 12639612
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889

Frequently Asked Questions

What is the IUPAC name of CID 163395737?
The IUPAC name of CID 163395737 (CID 163395737) is not available.
What is the SMILES notation for CID 163395737?
The canonical SMILES for CID 163395737 is [B]c1cnc(C(=O)OCC)nc1.
What is the InChIKey of CID 163395737?
The InChIKey is DBLPBADUHSDQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN2O2/c1-2-12-7(11)6-9-3-5(8)4-10-6/h3-4H,2H2,1H3.
What are the key properties of CID 163395737?
CID 163395737 has a molecular weight of 161.96 g/mol, XLogP of -0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163395737 is sourced from PubChem (CID 163395737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).