CID 144556963

C8H8BNO2 — CID 144556963

IUPAC—
SMILES[B]c1ccc(N)c(C(=O)OC)c1
InChIInChI=1S/C8H8BNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKeyMJGOEDZDWRDFOG-UHFFFAOYSA-N
MW160.97 g/mol
LogP-0.15
Rot. Bonds1

About CID 144556963

CID 144556963 (PubChem CID 144556963) has the molecular formula C8H8BNO2 and a molecular weight of 160.97 g/mol.

Molecular Properties

Compound NameCID 144556963
PubChem CID144556963
Molecular FormulaC8H8BNO2
Molecular Weight160.97 g/mol
Exact Mass161.06
IUPAC Name—
SMILES[B]c1ccc(N)c(C(=O)OC)c1
InChIInChI=1S/C8H8BNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKeyMJGOEDZDWRDFOG-UHFFFAOYSA-N
XLogP-0.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.97
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 144556963 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-amino-5-methoxybenzoate
CID 13052275
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
CID 171840730
CID 171840730
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
CID 88874931
CID 88874931
methyl 2-amino-5-[(4-methoxyphenyl)methoxy]benzoate
CID 61305630
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715

Frequently Asked Questions

What is the IUPAC name of CID 144556963?
The IUPAC name of CID 144556963 (CID 144556963) is not available.
What is the SMILES notation for CID 144556963?
The canonical SMILES for CID 144556963 is [B]c1ccc(N)c(C(=O)OC)c1.
What is the InChIKey of CID 144556963?
The InChIKey is MJGOEDZDWRDFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3.
What are the key properties of CID 144556963?
CID 144556963 has a molecular weight of 160.97 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144556963 is sourced from PubChem (CID 144556963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).