CID 142547619

C15H16BBrNO5 — CID 142547619

IUPAC—
SMILESCOC(=O)c1cc(Br)c2cc([B]O)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H16BBrNO5/c1-15(2,3)23-14(20)18-11-6-8(13(19)22-4)5-10(17)9(11)7-12(18)16-21/h5-7,21H,1-4H3
InChIKeyYATVCBQLYVLELL-UHFFFAOYSA-N
MW381.01 g/mol
LogP2.21
Rot. Bonds2

About CID 142547619

CID 142547619 (PubChem CID 142547619) has the molecular formula C15H16BBrNO5 and a molecular weight of 381.01 g/mol.

Molecular Properties

Compound NameCID 142547619
PubChem CID142547619
Molecular FormulaC15H16BBrNO5
Molecular Weight381.01 g/mol
Exact Mass380.03
IUPAC Name—
SMILESCOC(=O)c1cc(Br)c2cc([B]O)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H16BBrNO5/c1-15(2,3)23-14(20)18-11-6-8(13(19)22-4)5-10(17)9(11)7-12(18)16-21/h5-7,21H,1-4H3
InChIKeyYATVCBQLYVLELL-UHFFFAOYSA-N
XLogP2.21
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.01
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 142547619 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

1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
5-O-tert-butyl 7-O-methyl 4-oxoimidazo[1,5-a]quinoxaline-5,7-dicarboxylate
CID 70246004
4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate
CID 159541416
1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
CID 158259470
1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate
CID 177063934
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate
CID 177332221
methyl 5-bromoquinazoline-7-carboxylate
CID 171373776
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557

Frequently Asked Questions

What is the IUPAC name of CID 142547619?
The IUPAC name of CID 142547619 (CID 142547619) is not available.
What is the SMILES notation for CID 142547619?
The canonical SMILES for CID 142547619 is COC(=O)c1cc(Br)c2cc([B]O)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of CID 142547619?
The InChIKey is YATVCBQLYVLELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BBrNO5/c1-15(2,3)23-14(20)18-11-6-8(13(19)22-4)5-10(17)9(11)7-12(18)16-21/h5-7,21H,1-4H3.
What are the key properties of CID 142547619?
CID 142547619 has a molecular weight of 381.01 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142547619 is sourced from PubChem (CID 142547619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).