methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate

C15H13Cl2N3O3 — CID 21479435

IUPACmethyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate
SMILES[H]/N=C(\OC)C(Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl
InChIInChI=1S/C15H13Cl2N3O3/c1-23-15(18)14(13-9(16)5-4-6-10(13)17)19-11-7-2-3-8-12(11)20(21)22/h2-8,14,18-19H,1H3/b18-15-
InChIKeyYRLMNTJGPKDMDL-SDXDJHTJSA-N
MW354.19 g/mol
LogP4.68
Rot. Bonds5

About methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate

methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate (PubChem CID 21479435) has the molecular formula C15H13Cl2N3O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate.

Molecular Properties

Compound Namemethyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate
PubChem CID21479435
Molecular FormulaC15H13Cl2N3O3
Molecular Weight354.19 g/mol
Exact Mass353.03
IUPAC Namemethyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate
SMILES[H]/N=C(\OC)C(Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl
InChIInChI=1S/C15H13Cl2N3O3/c1-23-15(18)14(13-9(16)5-4-6-10(13)17)19-11-7-2-3-8-12(11)20(21)22/h2-8,14,18-19H,1H3/b18-15-
InChIKeyYRLMNTJGPKDMDL-SDXDJHTJSA-N
XLogP4.68
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N,N-dichloro-2-(2-nitroanilino)-2-phenylacetamide
CID 54348060
azane;2-nitro-N-propan-2-ylaniline
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methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
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1-chloro-2-nitrobenzene;methanol
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methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
CID 46848691
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 7847873
N-(2-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943656
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate?
The IUPAC name of methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate (CID 21479435) is methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate.
What is the SMILES notation for methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate?
The canonical SMILES for methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate is [H]/N=C(\OC)C(Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate?
The InChIKey is YRLMNTJGPKDMDL-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H13Cl2N3O3/c1-23-15(18)14(13-9(16)5-4-6-10(13)17)19-11-7-2-3-8-12(11)20(21)22/h2-8,14,18-19H,1H3/b18-15-.
What are the key properties of methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate?
methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate has a molecular weight of 354.19 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dichlorophenyl)-2-(2-nitroanilino)ethanimidate is sourced from PubChem (CID 21479435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).