2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate

C15H10Cl2N3O4- — CID 2180482

IUPAC2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate
SMILESCC(=O)Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3O4/c1-8(21)19-14-6-13(11(16)5-12(14)17)18-7-9-4-10(20(23)24)2-3-15(9)22/h2-7,22H,1H3,(H,19,21)/p-1/b18-7+
InChIKeyNNNPSKILMFENTC-CNHKJKLMSA-M
MW367.17 g/mol
LogP3.68
Rot. Bonds4

About 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate

2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate (PubChem CID 2180482) has the molecular formula C15H10Cl2N3O4- and a molecular weight of 367.17 g/mol. Its IUPAC name is 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate
PubChem CID2180482
Molecular FormulaC15H10Cl2N3O4-
Molecular Weight367.17 g/mol
Exact Mass366.01
IUPAC Name2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate
SMILESCC(=O)Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3O4/c1-8(21)19-14-6-13(11(16)5-12(14)17)18-7-9-4-10(20(23)24)2-3-15(9)22/h2-7,22H,1H3,(H,19,21)/p-1/b18-7+
InChIKeyNNNPSKILMFENTC-CNHKJKLMSA-M
XLogP3.68
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.68
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
CID 126101233
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)
CID 170840880
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
2-[(2,5-dichlorophenyl)iminomethyl]-4-nitrophenol
CID 690802
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate
CID 126102717
4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
CID 135682525
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate (CID 2180482) is 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate is CC(=O)Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(Cl)cc1Cl.
What is the InChIKey of 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate?
The InChIKey is NNNPSKILMFENTC-CNHKJKLMSA-M. The full InChI is InChI=1S/C15H11Cl2N3O4/c1-8(21)19-14-6-13(11(16)5-12(14)17)18-7-9-4-10(20(23)24)2-3-15(9)22/h2-7,22H,1H3,(H,19,21)/p-1/b18-7+.
What are the key properties of 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate?
2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate has a molecular weight of 367.17 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 2180482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).