2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide

C10H15BrN4O4 — CID 141377585

IUPAC2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide
SMILESNC(=O)C(Br)CCCCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H15BrN4O4/c11-6(7(12)16)4-2-1-3-5-15-9(18)13-8(17)14-10(15)19/h6H,1-5H2,(H2,12,16)(H2,13,14,17,18,19)
InChIKeyYSWAJBOIFGQKMT-UHFFFAOYSA-N
MW335.16 g/mol
LogP-0.97
Rot. Bonds7

About 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide

2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide (PubChem CID 141377585) has the molecular formula C10H15BrN4O4 and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide.

Molecular Properties

Compound Name2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide
PubChem CID141377585
Molecular FormulaC10H15BrN4O4
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Name2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide
SMILESNC(=O)C(Br)CCCCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H15BrN4O4/c11-6(7(12)16)4-2-1-3-5-15-9(18)13-8(17)14-10(15)19/h6H,1-5H2,(H2,12,16)(H2,13,14,17,18,19)
InChIKeyYSWAJBOIFGQKMT-UHFFFAOYSA-N
XLogP-0.97
TPSA130.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid
CID 172765496
1-[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl]-1,3,5-triazinane-2,4,6-trione
CID 87772888
4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide
CID 87506571
[5-hydroxy-8-(2,4,6-trioxo-1,3,5-triazinan-1-yl)octan-3-yl] prop-2-enoate
CID 67290711
1-(2,3-dibromo-3-chlorobutyl)-1,3,5-triazinane-2,4,6-trione
CID 3502850
1-but-3-enyl-1,3,5-triazinane-2,4,6-trione
CID 59348432
2-amino-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 142647674
1-(2-hydroxyprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 70483409
1-[3-(3,3-dibutoxypropylsilyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 172811673
1-decyl-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115948792
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)amino]propanamide
CID 60702032
1-[3-(dibutoxymethylsilyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 172845365

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide?
The IUPAC name of 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide (CID 141377585) is 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide.
What is the SMILES notation for 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide?
The canonical SMILES for 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide is NC(=O)C(Br)CCCCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide?
The InChIKey is YSWAJBOIFGQKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O4/c11-6(7(12)16)4-2-1-3-5-15-9(18)13-8(17)14-10(15)19/h6H,1-5H2,(H2,12,16)(H2,13,14,17,18,19).
What are the key properties of 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide?
2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide has a molecular weight of 335.16 g/mol, XLogP of -0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide is sourced from PubChem (CID 141377585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).