N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine

C16H15N4O4+ — CID 144980113

IUPACN-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine
SMILESC/C=N/C=C\Cc1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N4O4/c1-2-17-9-3-4-13-7-10-18(11-8-13)15-6-5-14(19(21)22)12-16(15)20(23)24/h2-3,5-12H,4H2,1H3/q+1/b9-3-,17-2+
InChIKeyBNISJEOAIIXIHW-DMLMQXNBSA-N
MW327.32 g/mol
LogP2.93
Rot. Bonds6

About N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine

N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine (PubChem CID 144980113) has the molecular formula C16H15N4O4+ and a molecular weight of 327.32 g/mol. Its IUPAC name is N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine.

Molecular Properties

Compound NameN-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine
PubChem CID144980113
Molecular FormulaC16H15N4O4+
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC NameN-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine
SMILESC/C=N/C=C\Cc1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N4O4/c1-2-17-9-3-4-13-7-10-18(11-8-13)15-6-5-14(19(21)22)12-16(15)20(23)24/h2-3,5-12H,4H2,1H3/q+1/b9-3-,17-2+
InChIKeyBNISJEOAIIXIHW-DMLMQXNBSA-N
XLogP2.93
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dinitrophenyl)pyridin-1-ium-4-carboxamide;hydrochloride
CID 86761100
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
CID 144970218
1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide
CID 139216729
1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium
CID 102578253
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene
CID 5382603
(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone
CID 4915822
(3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene
CID 101412719
[1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane
CID 172749236

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine?
The IUPAC name of N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine (CID 144980113) is N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine.
What is the SMILES notation for N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine?
The canonical SMILES for N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine is C/C=N/C=C\Cc1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine?
The InChIKey is BNISJEOAIIXIHW-DMLMQXNBSA-N. The full InChI is InChI=1S/C16H15N4O4/c1-2-17-9-3-4-13-7-10-18(11-8-13)15-6-5-14(19(21)22)12-16(15)20(23)24/h2-3,5-12H,4H2,1H3/q+1/b9-3-,17-2+.
What are the key properties of N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine?
N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine has a molecular weight of 327.32 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine is sourced from PubChem (CID 144980113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).