N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline

C18H15ClN4O6 — CID 4198764

IUPACN-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline
SMILESC#CCOc1c(Cl)cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C18H15ClN4O6/c1-3-7-29-18-14(19)8-12(9-17(18)28-4-2)11-20-21-15-6-5-13(22(24)25)10-16(15)23(26)27/h1,5-6,8-11,21H,4,7H2,2H3
InChIKeyXGPIZQVSSYMGOI-UHFFFAOYSA-N
MW418.79 g/mol
LogP4.01
Rot. Bonds9

About N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline

N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline (PubChem CID 4198764) has the molecular formula C18H15ClN4O6 and a molecular weight of 418.79 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline
PubChem CID4198764
Molecular FormulaC18H15ClN4O6
Molecular Weight418.79 g/mol
Exact Mass418.07
IUPAC NameN-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline
SMILESC#CCOc1c(Cl)cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C18H15ClN4O6/c1-3-7-29-18-14(19)8-12(9-17(18)28-4-2)11-20-21-15-6-5-13(22(24)25)10-16(15)23(26)27/h1,5-6,8-11,21H,4,7H2,2H3
InChIKeyXGPIZQVSSYMGOI-UHFFFAOYSA-N
XLogP4.01
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3280736
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059999
N-[(Z)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126071392
(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 124581265
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135821570
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide
CID 126011785
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
CID 50887152
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
2-chloro-6-ethoxy-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135730506
N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319671

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline (CID 4198764) is N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline is C#CCOc1c(Cl)cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is XGPIZQVSSYMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O6/c1-3-7-29-18-14(19)8-12(9-17(18)28-4-2)11-20-21-15-6-5-13(22(24)25)10-16(15)23(26)27/h1,5-6,8-11,21H,4,7H2,2H3.
What are the key properties of N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline?
N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 418.79 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 4198764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).