methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate

C10H7Cl3N2O3 — CID 71443956

IUPACmethyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate
SMILESCOC(=NC(Cl)=C(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7Cl3N2O3/c1-18-10(14-9(13)8(11)12)6-2-4-7(5-3-6)15(16)17/h2-5H,1H3
InChIKeyNYWVICXOSRLLGS-UHFFFAOYSA-N
MW309.54 g/mol
LogP3.83
Rot. Bonds3

About methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate

methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate (PubChem CID 71443956) has the molecular formula C10H7Cl3N2O3 and a molecular weight of 309.54 g/mol. Its IUPAC name is methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate
PubChem CID71443956
Molecular FormulaC10H7Cl3N2O3
Molecular Weight309.54 g/mol
Exact Mass307.95
IUPAC Namemethyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate
SMILESCOC(=NC(Cl)=C(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7Cl3N2O3/c1-18-10(14-9(13)8(11)12)6-2-4-7(5-3-6)15(16)17/h2-5H,1H3
InChIKeyNYWVICXOSRLLGS-UHFFFAOYSA-N
XLogP3.83
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate
CID 102270130
ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
CID 54129432
N-(2-methoxyacetyl)-4-nitrobenzamide
CID 134085737
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
1-nitro-4-(1,2,2-triiodoethenyl)benzene
CID 3671977
methyl 2-imino-2-(4-nitrophenyl)acetate
CID 130389033
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814
1,4-dinitrobenzene;nitrous acid
CID 174371180

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate?
The IUPAC name of methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate (CID 71443956) is methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate.
What is the SMILES notation for methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate?
The canonical SMILES for methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate is COC(=NC(Cl)=C(Cl)Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate?
The InChIKey is NYWVICXOSRLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3N2O3/c1-18-10(14-9(13)8(11)12)6-2-4-7(5-3-6)15(16)17/h2-5H,1H3.
What are the key properties of methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate?
methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate has a molecular weight of 309.54 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate is sourced from PubChem (CID 71443956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).