[4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate

C16H17ClN2O5 — CID 134105862

IUPAC[4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate
SMILESC#CCO/N=C\c1cc(Cl)ccc1OC(=O)CCC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C16H17ClN2O5/c1-4-9-23-18-11-12-10-13(17)5-6-14(12)24-15(20)7-8-16(2,3)19(21)22/h1,5-6,10-11H,7-9H2,2-3H3/b18-11-
InChIKeyIMUFOORLTHSHLA-WQRHYEAKSA-N
MW352.77 g/mol
LogP3.06
Rot. Bonds8

About [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate

[4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate (PubChem CID 134105862) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate.

Molecular Properties

Compound Name[4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate
PubChem CID134105862
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name[4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate
SMILESC#CCO/N=C\c1cc(Cl)ccc1OC(=O)CCC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C16H17ClN2O5/c1-4-9-23-18-11-12-10-13(17)5-6-14(12)24-15(20)7-8-16(2,3)19(21)22/h1,5-6,10-11H,7-9H2,2-3H3/b18-11-
InChIKeyIMUFOORLTHSHLA-WQRHYEAKSA-N
XLogP3.06
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate
CID 54278474
N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 2287439
[4-chloro-2-(ethoxyiminomethyl)phenyl] N-propylcarbamate
CID 54338352
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849
5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
CID 91709356
chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate
CID 142897955
1-(5-chloro-2-nitrophenyl)-N-methoxymethanimine
CID 141425579
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
4-chloro-2-[(E)-ethoxyiminomethyl]phenol
CID 135674625
prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate
CID 2830837
(NZ)-N-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 126083188

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate?
The IUPAC name of [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate (CID 134105862) is [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate.
What is the SMILES notation for [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate?
The canonical SMILES for [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate is C#CCO/N=C\c1cc(Cl)ccc1OC(=O)CCC(C)(C)[N+](=O)[O-].
What is the InChIKey of [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate?
The InChIKey is IMUFOORLTHSHLA-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-4-9-23-18-11-12-10-13(17)5-6-14(12)24-15(20)7-8-16(2,3)19(21)22/h1,5-6,10-11H,7-9H2,2-3H3/b18-11-.
What are the key properties of [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate?
[4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate has a molecular weight of 352.77 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate is sourced from PubChem (CID 134105862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).