N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline

C15H12N4O5 — CID 2752978

IUPACN-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline
SMILESCOc1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2
InChIInChI=1S/C15H12N4O5/c1-24-11-4-2-9-6-14(12(9)8-11)17-16-13-5-3-10(18(20)21)7-15(13)19(22)23/h2-5,7-8,16H,6H2,1H3
InChIKeyUQANVURBUXKQEQ-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.88
Rot. Bonds5

About N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline

N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline (PubChem CID 2752978) has the molecular formula C15H12N4O5 and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline
PubChem CID2752978
Molecular FormulaC15H12N4O5
Molecular Weight328.28 g/mol
Exact Mass328.08
IUPAC NameN-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline
SMILESCOc1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2
InChIInChI=1S/C15H12N4O5/c1-24-11-4-2-9-6-14(12(9)8-11)17-16-13-5-3-10(18(20)21)7-15(13)19(22)23/h2-5,7-8,16H,6H2,1H3
InChIKeyUQANVURBUXKQEQ-UHFFFAOYSA-N
XLogP2.88
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline
CID 90994136
3-[(4-methoxy-2-nitrophenyl)hydrazinylidene]piperidin-2-one
CID 3799264
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline
CID 9059234
2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile
CID 3925579
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445
N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline
CID 165344798
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline (CID 2752978) is N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline is COc1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2.
What is the InChIKey of N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline?
The InChIKey is UQANVURBUXKQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5/c1-24-11-4-2-9-6-14(12(9)8-11)17-16-13-5-3-10(18(20)21)7-15(13)19(22)23/h2-5,7-8,16H,6H2,1H3.
What are the key properties of N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline?
N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline has a molecular weight of 328.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 2752978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).