(4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate

C19H20N2O6 — CID 139637407

IUPAC(4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate
SMILESC=CC(=O)OC[NH+](C)Cc1ccc(C(=O)c2ccccc2)cc1.O=[N+]([O-])[O-]
InChIInChI=1S/C19H19NO3.NO3/c1-3-18(21)23-14-20(2)13-15-9-11-17(12-10-15)19(22)16-7-5-4-6-8-16;2-1(3)4/h3-12H,1,13-14H2,2H3;/q;-1/p+1
InChIKeyBSAHQYHOWWJXJH-UHFFFAOYSA-O
MW372.38 g/mol
LogP1.38
Rot. Bonds7

About (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate

(4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate (PubChem CID 139637407) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate
PubChem CID139637407
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name(4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate
SMILESC=CC(=O)OC[NH+](C)Cc1ccc(C(=O)c2ccccc2)cc1.O=[N+]([O-])[O-]
InChIInChI=1S/C19H19NO3.NO3/c1-3-18(21)23-14-20(2)13-15-9-11-17(12-10-15)19(22)16-7-5-4-6-8-16;2-1(3)4/h3-12H,1,13-14H2,2H3;/q;-1/p+1
InChIKeyBSAHQYHOWWJXJH-UHFFFAOYSA-O
XLogP1.38
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
CID 163587098
CID 163587098
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
[4-(N-(4-benzoylphenyl)-4-ethenylanilino)phenyl]methyl prop-2-enoate
CID 59935411
2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 161195215
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
ethyl 2-(4-benzoylphenyl)-2-nitroacetate
CID 21282035
3-(4-benzoylphenoxy)carbonyloxypropyl prop-2-enoate
CID 22892324
[4-(4-benzoylphenoxy)carbonyloxyphenyl] prop-2-enoate
CID 151151993
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
CID 23037628
[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
CID 175497028
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 23037627

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate?
The IUPAC name of (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate (CID 139637407) is (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate.
What is the SMILES notation for (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate?
The canonical SMILES for (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate is C=CC(=O)OC[NH+](C)Cc1ccc(C(=O)c2ccccc2)cc1.O=[N+]([O-])[O-].
What is the InChIKey of (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate?
The InChIKey is BSAHQYHOWWJXJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19NO3.NO3/c1-3-18(21)23-14-20(2)13-15-9-11-17(12-10-15)19(22)16-7-5-4-6-8-16;2-1(3)4/h3-12H,1,13-14H2,2H3;/q;-1/p+1.
What are the key properties of (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate?
(4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate has a molecular weight of 372.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate is sourced from PubChem (CID 139637407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).