methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate

C16H15BrN2O3 — CID 32812277

IUPACmethyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2ccccc2Br)nc1
InChIInChI=1S/C16H15BrN2O3/c1-19(10-12-5-3-4-6-13(12)17)15(20)14-8-7-11(9-18-14)16(21)22-2/h3-9H,10H2,1-2H3
InChIKeyPDMRCEJNZACEHI-UHFFFAOYSA-N
MW363.21 g/mol
LogP2.90
Rot. Bonds4

About methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate

methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate (PubChem CID 32812277) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate
PubChem CID32812277
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Namemethyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2ccccc2Br)nc1
InChIInChI=1S/C16H15BrN2O3/c1-19(10-12-5-3-4-6-13(12)17)15(20)14-8-7-11(9-18-14)16(21)22-2/h3-9H,10H2,1-2H3
InChIKeyPDMRCEJNZACEHI-UHFFFAOYSA-N
XLogP2.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[(5-chloro-2-methoxyphenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate
CID 32762970
methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate
CID 35745836
methyl 6-[(2-bromophenyl)methoxymethyl]pyridine-3-carboxylate
CID 82828515
methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 26555341
3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236
6-amino-N-[(2-bromophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62240529
methyl 4-[methyl-[(2-methylphenyl)methyl]carbamoyl]benzoate
CID 9368938
6-[benzyl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427191
N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide
CID 103955411
N-[(2-bromophenyl)methyl]-N-methyl-4-methylsulfinylbenzamide
CID 78794386
2-bromo-N-[(2-bromophenyl)methyl]-6-fluoro-N-methylbenzamide
CID 114559308
6-[(2-bromophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 61420530

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate (CID 32812277) is methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N(C)Cc2ccccc2Br)nc1.
What is the InChIKey of methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate?
The InChIKey is PDMRCEJNZACEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-19(10-12-5-3-4-6-13(12)17)15(20)14-8-7-11(9-18-14)16(21)22-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate?
methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate has a molecular weight of 363.21 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 32812277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).