N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline

C11H10N4O5 — CID 3581475

IUPACN-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline
SMILESCOCC#CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O5/c1-20-7-3-2-6-12-13-10-5-4-9(14(16)17)8-11(10)15(18)19/h4-6,8,13H,7H2,1H3
InChIKeyXHBJXNFGHYASRR-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.55
Rot. Bonds5

About N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline

N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline (PubChem CID 3581475) has the molecular formula C11H10N4O5 and a molecular weight of 278.22 g/mol. Its IUPAC name is N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline
PubChem CID3581475
Molecular FormulaC11H10N4O5
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC NameN-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline
SMILESCOCC#CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O5/c1-20-7-3-2-6-12-13-10-5-4-9(14(16)17)8-11(10)15(18)19/h4-6,8,13H,7H2,1H3
InChIKeyXHBJXNFGHYASRR-UHFFFAOYSA-N
XLogP1.55
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
CID 131855224
2,4-dinitro-N-[[(E)-pent-2-enylidene]amino]aniline
CID 131874424
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline?
The IUPAC name of N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline (CID 3581475) is N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline.
What is the SMILES notation for N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline?
The canonical SMILES for N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline is COCC#CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline?
The InChIKey is XHBJXNFGHYASRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5/c1-20-7-3-2-6-12-13-10-5-4-9(14(16)17)8-11(10)15(18)19/h4-6,8,13H,7H2,1H3.
What are the key properties of N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline?
N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline has a molecular weight of 278.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline is sourced from PubChem (CID 3581475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).