4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one

C18H16N6O7 — CID 3089481

IUPAC4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one
SMILESCN1C(=O)N(C)C2(O)c3ccccc3C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C12O
InChIInChI=1S/C18H16N6O7/c1-21-16(25)22(2)18(27)15(11-5-3-4-6-12(11)17(18,21)26)20-19-13-8-7-10(23(28)29)9-14(13)24(30)31/h3-9,19,26-27H,1-2H3
InChIKeyFBLGRDBPYWFAER-UHFFFAOYSA-N
MW428.36 g/mol
LogP1.16
Rot. Bonds4

About 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one

4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one (PubChem CID 3089481) has the molecular formula C18H16N6O7 and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one.

Molecular Properties

Compound Name4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one
PubChem CID3089481
Molecular FormulaC18H16N6O7
Molecular Weight428.36 g/mol
Exact Mass428.11
IUPAC Name4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one
SMILESCN1C(=O)N(C)C2(O)c3ccccc3C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C12O
InChIInChI=1S/C18H16N6O7/c1-21-16(25)22(2)18(27)15(11-5-3-4-6-12(11)17(18,21)26)20-19-13-8-7-10(23(28)29)9-14(13)24(30)31/h3-9,19,26-27H,1-2H3
InChIKeyFBLGRDBPYWFAER-UHFFFAOYSA-N
XLogP1.16
TPSA174.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 51.16
H-Bond Donors ≤ 53
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-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline
CID 6165490
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CID 10982424
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
(3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one
CID 135822555
9-[(2,4-dinitrophenyl)hydrazinylidene]fluorene-2,4-diol
CID 135962076
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
CID 90470398
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
CID 74257084
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one?
The IUPAC name of 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one (CID 3089481) is 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one.
What is the SMILES notation for 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one?
The canonical SMILES for 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one is CN1C(=O)N(C)C2(O)c3ccccc3C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C12O.
What is the InChIKey of 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one?
The InChIKey is FBLGRDBPYWFAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O7/c1-21-16(25)22(2)18(27)15(11-5-3-4-6-12(11)17(18,21)26)20-19-13-8-7-10(23(28)29)9-14(13)24(30)31/h3-9,19,26-27H,1-2H3.
What are the key properties of 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one?
4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one has a molecular weight of 428.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one is sourced from PubChem (CID 3089481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).