dimethyl-bis[nitro(phenyl)methyl]azanium bromide

C16H18BrN3O4 — CID 160720340

IUPACdimethyl-bis[nitro(phenyl)methyl]azanium bromide
SMILESC[N+](C)(C(c1ccccc1)[N+](=O)[O-])C(c1ccccc1)[N+](=O)[O-].[Br-]
InChIInChI=1S/C16H18N3O4.BrH/c1-19(2,15(17(20)21)13-9-5-3-6-10-13)16(18(22)23)14-11-7-4-8-12-14;/h3-12,15-16H,1-2H3;1H/q+1;/p-1
InChIKeyRTADYKRHELXOQF-UHFFFAOYSA-M
MW396.24 g/mol
LogP0.02
Rot. Bonds6

About dimethyl-bis[nitro(phenyl)methyl]azanium bromide

dimethyl-bis[nitro(phenyl)methyl]azanium bromide (PubChem CID 160720340) has the molecular formula C16H18BrN3O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is dimethyl-bis[nitro(phenyl)methyl]azanium bromide.

Molecular Properties

Compound Namedimethyl-bis[nitro(phenyl)methyl]azanium bromide
PubChem CID160720340
Molecular FormulaC16H18BrN3O4
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Namedimethyl-bis[nitro(phenyl)methyl]azanium bromide
SMILESC[N+](C)(C(c1ccccc1)[N+](=O)[O-])C(c1ccccc1)[N+](=O)[O-].[Br-]
InChIInChI=1S/C16H18N3O4.BrH/c1-19(2,15(17(20)21)13-9-5-3-6-10-13)16(18(22)23)14-11-7-4-8-12-14;/h3-12,15-16H,1-2H3;1H/q+1;/p-1
InChIKeyRTADYKRHELXOQF-UHFFFAOYSA-M
XLogP0.02
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
nitro(phenyl)methanamine
CID 174706034
benzene;nitro(phenyl)methanol
CID 174698323
(2-nitro-1-phenylethyl)benzene
CID 11521460
[hydroperoxy(nitro)methyl]benzene
CID 22662120
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
nitric acid;1-phenylethanol
CID 67855225
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857
N-[nitro(phenyl)methyl]hydroxylamine
CID 87946291
[disulfanyl(nitro)methyl]benzene
CID 173217479
2-nitro-2-phenylethanethial
CID 91200001
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[nitro(phenyl)methyl]azanium bromide?
The IUPAC name of dimethyl-bis[nitro(phenyl)methyl]azanium bromide (CID 160720340) is dimethyl-bis[nitro(phenyl)methyl]azanium bromide.
What is the SMILES notation for dimethyl-bis[nitro(phenyl)methyl]azanium bromide?
The canonical SMILES for dimethyl-bis[nitro(phenyl)methyl]azanium bromide is C[N+](C)(C(c1ccccc1)[N+](=O)[O-])C(c1ccccc1)[N+](=O)[O-].[Br-].
What is the InChIKey of dimethyl-bis[nitro(phenyl)methyl]azanium bromide?
The InChIKey is RTADYKRHELXOQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N3O4.BrH/c1-19(2,15(17(20)21)13-9-5-3-6-10-13)16(18(22)23)14-11-7-4-8-12-14;/h3-12,15-16H,1-2H3;1H/q+1;/p-1.
What are the key properties of dimethyl-bis[nitro(phenyl)methyl]azanium bromide?
dimethyl-bis[nitro(phenyl)methyl]azanium bromide has a molecular weight of 396.24 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[nitro(phenyl)methyl]azanium bromide is sourced from PubChem (CID 160720340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).