4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate

C16H14ClN2O5S- — CID 7114221

IUPAC4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate
SMILESCCOC(=O)c1c(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])sc(C)c1C
InChIInChI=1S/C16H15ClN2O5S/c1-4-24-16(21)13-8(2)9(3)25-15(13)18-7-10-5-11(17)6-12(14(10)20)19(22)23/h5-7,20H,4H2,1-3H3/p-1
InChIKeyNLRUZEWTQUOFDP-UHFFFAOYSA-M
MW381.82 g/mol
LogP3.93
Rot. Bonds5

About 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate

4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate (PubChem CID 7114221) has the molecular formula C16H14ClN2O5S- and a molecular weight of 381.82 g/mol. Its IUPAC name is 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate
PubChem CID7114221
Molecular FormulaC16H14ClN2O5S-
Molecular Weight381.82 g/mol
Exact Mass381.03
IUPAC Name4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate
SMILESCCOC(=O)c1c(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])sc(C)c1C
InChIInChI=1S/C16H15ClN2O5S/c1-4-24-16(21)13-8(2)9(3)25-15(13)18-7-10-5-11(17)6-12(14(10)20)19(22)23/h5-7,20H,4H2,1-3H3/p-1
InChIKeyNLRUZEWTQUOFDP-UHFFFAOYSA-M
XLogP3.93
TPSA104.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 3473550
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
CID 7606414
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate (CID 7114221) is 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate is CCOC(=O)c1c(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])sc(C)c1C.
What is the InChIKey of 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate?
The InChIKey is NLRUZEWTQUOFDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15ClN2O5S/c1-4-24-16(21)13-8(2)9(3)25-15(13)18-7-10-5-11(17)6-12(14(10)20)19(22)23/h5-7,20H,4H2,1-3H3/p-1.
What are the key properties of 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate?
4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate has a molecular weight of 381.82 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7114221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).