2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate

C14H12N3O4- — CID 2217504

IUPAC2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate
SMILESCc1cc(C)n(N=Cc2cc([N+](=O)[O-])ccc2[O-])c(=O)c1
InChIInChI=1S/C14H13N3O4/c1-9-5-10(2)16(14(19)6-9)15-8-11-7-12(17(20)21)3-4-13(11)18/h3-8,18H,1-2H3/p-1
InChIKeyRJDBDQICTXNHKP-UHFFFAOYSA-M
MW286.27 g/mol
LogP1.33
Rot. Bonds3

About 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate

2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate (PubChem CID 2217504) has the molecular formula C14H12N3O4- and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate
PubChem CID2217504
Molecular FormulaC14H12N3O4-
Molecular Weight286.27 g/mol
Exact Mass286.08
IUPAC Name2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate
SMILESCc1cc(C)n(N=Cc2cc([N+](=O)[O-])ccc2[O-])c(=O)c1
InChIInChI=1S/C14H13N3O4/c1-9-5-10(2)16(14(19)6-9)15-8-11-7-12(17(20)21)3-4-13(11)18/h3-8,18H,1-2H3/p-1
InChIKeyRJDBDQICTXNHKP-UHFFFAOYSA-M
XLogP1.33
TPSA100.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
2-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-4-nitrophenolate
CID 11905213
4,6-dimethyl-1-[(4-nitrophenyl)methylideneamino]-2-oxopyridine-3-carbonitrile
CID 750182
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126308435
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate (CID 2217504) is 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate is Cc1cc(C)n(N=Cc2cc([N+](=O)[O-])ccc2[O-])c(=O)c1.
What is the InChIKey of 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate?
The InChIKey is RJDBDQICTXNHKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3O4/c1-9-5-10(2)16(14(19)6-9)15-8-11-7-12(17(20)21)3-4-13(11)18/h3-8,18H,1-2H3/p-1.
What are the key properties of 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate?
2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate has a molecular weight of 286.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-6-oxo-1-pyridinyl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 2217504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).