4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate

C13H14ClN2O5- — CID 7606414

IUPAC4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
SMILESCCOC(=O)CCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C13H15ClN2O5/c1-2-21-12(17)4-3-5-15-8-9-6-10(14)7-11(13(9)18)16(19)20/h6-8,18H,2-5H2,1H3/p-1/b15-8+
InChIKeyQKDDMIORKNWTGA-OVCLIPMQSA-M
MW313.72 g/mol
LogP2.08
Rot. Bonds7

About 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate

4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate (PubChem CID 7606414) has the molecular formula C13H14ClN2O5- and a molecular weight of 313.72 g/mol. Its IUPAC name is 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
PubChem CID7606414
Molecular FormulaC13H14ClN2O5-
Molecular Weight313.72 g/mol
Exact Mass313.06
IUPAC Name4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
SMILESCCOC(=O)CCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C13H15ClN2O5/c1-2-21-12(17)4-3-5-15-8-9-6-10(14)7-11(13(9)18)16(19)20/h6-8,18H,2-5H2,1H3/p-1/b15-8+
InChIKeyQKDDMIORKNWTGA-OVCLIPMQSA-M
XLogP2.08
TPSA104.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate
CID 7114221
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate
CID 7610126
4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
CID 7505767
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate
CID 7606115
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
CID 7357538

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate (CID 7606414) is 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate is CCOC(=O)CCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate?
The InChIKey is QKDDMIORKNWTGA-OVCLIPMQSA-M. The full InChI is InChI=1S/C13H15ClN2O5/c1-2-21-12(17)4-3-5-15-8-9-6-10(14)7-11(13(9)18)16(19)20/h6-8,18H,2-5H2,1H3/p-1/b15-8+.
What are the key properties of 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate?
4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate has a molecular weight of 313.72 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7606414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).