N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide

C14H15Br2N3O — CID 107868181

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1cccc2nccnc12
InChIInChI=1S/C14H15Br2N3O/c1-2-14(8-15,9-16)19-13(20)10-4-3-5-11-12(10)18-7-6-17-11/h3-7H,2,8-9H2,1H3,(H,19,20)
InChIKeyUIDQRBKBJHCRTF-UHFFFAOYSA-N
MW401.10 g/mol
LogP3.30
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide (PubChem CID 107868181) has the molecular formula C14H15Br2N3O and a molecular weight of 401.10 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide
PubChem CID107868181
Molecular FormulaC14H15Br2N3O
Molecular Weight401.10 g/mol
Exact Mass398.96
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1cccc2nccnc12
InChIInChI=1S/C14H15Br2N3O/c1-2-14(8-15,9-16)19-13(20)10-4-3-5-11-12(10)18-7-6-17-11/h3-7H,2,8-9H2,1H3,(H,19,20)
InChIKeyUIDQRBKBJHCRTF-UHFFFAOYSA-N
XLogP3.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.10
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
CID 104615768
N-(1-hydroxy-3-methylpentan-3-yl)quinoxaline-5-carboxamide
CID 104580990
N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide
CID 114315222
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190
N-butan-2-ylquinoxaline-5-carboxamide
CID 110701330
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
CID 114315319
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
N-(cyanomethyl)quinoxaline-5-carboxamide
CID 104580010
N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide
CID 104615759
N-[2-(propan-2-ylamino)ethyl]quinoxaline-5-carboxamide
CID 104615463

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide (CID 107868181) is N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide is CCC(CBr)(CBr)NC(=O)c1cccc2nccnc12.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide?
The InChIKey is UIDQRBKBJHCRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2N3O/c1-2-14(8-15,9-16)19-13(20)10-4-3-5-11-12(10)18-7-6-17-11/h3-7H,2,8-9H2,1H3,(H,19,20).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide has a molecular weight of 401.10 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide is sourced from PubChem (CID 107868181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).