sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate

C17H16Cl4N3NaO3 — CID 23674310

IUPACsodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N.C[O-].Cc1c(N)cccc1N.[Na+]
InChIInChI=1S/C9H3Cl4NO2.C7H10N2.CH3O.Na/c1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11;1-5-6(8)3-2-4-7(5)9;1-2;/h1H3;2-4H,8-9H2,1H3;1H3;/q;;-1;+1
InChIKeyVYEKNZNEJZKGRI-UHFFFAOYSA-N
MW475.14 g/mol
LogP1.10
Rot. Bonds1

About sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate

sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate (PubChem CID 23674310) has the molecular formula C17H16Cl4N3NaO3 and a molecular weight of 475.14 g/mol. Its IUPAC name is sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate.

Molecular Properties

Compound Namesodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate
PubChem CID23674310
Molecular FormulaC17H16Cl4N3NaO3
Molecular Weight475.14 g/mol
Exact Mass472.98
IUPAC Namesodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N.C[O-].Cc1c(N)cccc1N.[Na+]
InChIInChI=1S/C9H3Cl4NO2.C7H10N2.CH3O.Na/c1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11;1-5-6(8)3-2-4-7(5)9;1-2;/h1H3;2-4H,8-9H2,1H3;1H3;/q;;-1;+1
InChIKeyVYEKNZNEJZKGRI-UHFFFAOYSA-N
XLogP1.10
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.14
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
methyl 3-chloro-2-cyanobenzoate
CID 55264601
methyl 2-amino-6-[(2-chlorophenyl)methoxymethyl]benzoate
CID 104825360
methyl 6-chloro-4-cyano-2,5-dimethylpyridine-3-carboxylate
CID 20703481
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 6-amino-2,3-dichlorobenzoate;hydrochloride
CID 70564288
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
methyl 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methylpyridine-3-carboxylate
CID 68800566
methyl 5-[(2-chlorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757254
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
CID 104825017

Frequently Asked Questions

What is the IUPAC name of sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate?
The IUPAC name of sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate (CID 23674310) is sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate.
What is the SMILES notation for sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate?
The canonical SMILES for sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate is COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N.C[O-].Cc1c(N)cccc1N.[Na+].
What is the InChIKey of sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate?
The InChIKey is VYEKNZNEJZKGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl4NO2.C7H10N2.CH3O.Na/c1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11;1-5-6(8)3-2-4-7(5)9;1-2;/h1H3;2-4H,8-9H2,1H3;1H3;/q;;-1;+1.
What are the key properties of sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate?
sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate has a molecular weight of 475.14 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methanolate;2-methylbenzene-1,3-diamine;methyl 2,3,4,5-tetrachloro-6-cyanobenzoate is sourced from PubChem (CID 23674310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).