N-(dideuteriomethylideneamino)-2,4-dinitroaniline

C7H6N4O4 — CID 100938407

IUPACN-(dideuteriomethylideneamino)-2,4-dinitroaniline
SMILES[2H]C([2H])=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N4O4/c1-8-9-6-3-2-5(10(12)13)4-7(6)11(14)15/h2-4,9H,1H2/i1D2
InChIKeyUEQLSLWCHGLSML-DICFDUPASA-N
MW212.16 g/mol
LogP1.53
Rot. Bonds4

About N-(dideuteriomethylideneamino)-2,4-dinitroaniline

N-(dideuteriomethylideneamino)-2,4-dinitroaniline (PubChem CID 100938407) has the molecular formula C7H6N4O4 and a molecular weight of 212.16 g/mol. Its IUPAC name is N-(dideuteriomethylideneamino)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(dideuteriomethylideneamino)-2,4-dinitroaniline
PubChem CID100938407
Molecular FormulaC7H6N4O4
Molecular Weight212.16 g/mol
Exact Mass212.05
IUPAC NameN-(dideuteriomethylideneamino)-2,4-dinitroaniline
SMILES[2H]C([2H])=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N4O4/c1-8-9-6-3-2-5(10(12)13)4-7(6)11(14)15/h2-4,9H,1H2/i1D2
InChIKeyUEQLSLWCHGLSML-DICFDUPASA-N
XLogP1.53
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
CID 131855224
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
(2,4-dinitrophenyl)cyanamide
CID 12679048
benzene;(2,4-dinitrophenyl)hydrazine
CID 159646359
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295

Frequently Asked Questions

What is the IUPAC name of N-(dideuteriomethylideneamino)-2,4-dinitroaniline?
The IUPAC name of N-(dideuteriomethylideneamino)-2,4-dinitroaniline (CID 100938407) is N-(dideuteriomethylideneamino)-2,4-dinitroaniline.
What is the SMILES notation for N-(dideuteriomethylideneamino)-2,4-dinitroaniline?
The canonical SMILES for N-(dideuteriomethylideneamino)-2,4-dinitroaniline is [2H]C([2H])=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(dideuteriomethylideneamino)-2,4-dinitroaniline?
The InChIKey is UEQLSLWCHGLSML-DICFDUPASA-N. The full InChI is InChI=1S/C7H6N4O4/c1-8-9-6-3-2-5(10(12)13)4-7(6)11(14)15/h2-4,9H,1H2/i1D2.
What are the key properties of N-(dideuteriomethylideneamino)-2,4-dinitroaniline?
N-(dideuteriomethylideneamino)-2,4-dinitroaniline has a molecular weight of 212.16 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dideuteriomethylideneamino)-2,4-dinitroaniline is sourced from PubChem (CID 100938407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).