N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline

C15H13N5O7 — CID 3493756

IUPACN-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
SMILESCOc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O7/c1-9(10-3-6-15(27-2)14(7-10)20(25)26)16-17-12-5-4-11(18(21)22)8-13(12)19(23)24/h3-8,17H,1-2H3
InChIKeySNGOGHJPTYIINA-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.26
Rot. Bonds7

About N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline

N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline (PubChem CID 3493756) has the molecular formula C15H13N5O7 and a molecular weight of 375.30 g/mol. Its IUPAC name is N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
PubChem CID3493756
Molecular FormulaC15H13N5O7
Molecular Weight375.30 g/mol
Exact Mass375.08
IUPAC NameN-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
SMILESCOc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O7/c1-9(10-3-6-15(27-2)14(7-10)20(25)26)16-17-12-5-4-11(18(21)22)8-13(12)19(23)24/h3-8,17H,1-2H3
InChIKeySNGOGHJPTYIINA-UHFFFAOYSA-N
XLogP3.26
TPSA163.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6041104
ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate
CID 171776113
N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 97058149
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 5035188
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline (CID 3493756) is N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline is COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline?
The InChIKey is SNGOGHJPTYIINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O7/c1-9(10-3-6-15(27-2)14(7-10)20(25)26)16-17-12-5-4-11(18(21)22)8-13(12)19(23)24/h3-8,17H,1-2H3.
What are the key properties of N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline?
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline has a molecular weight of 375.30 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3493756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).