(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid

C18H16N4O6 — CID 7347569

IUPAC(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2)CC/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H16N4O6/c23-17(24)18(12-4-2-1-3-5-12)9-8-13(11-18)19-20-15-7-6-14(21(25)26)10-16(15)22(27)28/h1-7,10,20H,8-9,11H2,(H,23,24)/b19-13+/t18-/m1/s1
InChIKeyCTMVPQXTZDHTSF-UIMCMNAESA-N
MW384.35 g/mol
LogP3.48
Rot. Bonds6

About (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid

(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid (PubChem CID 7347569) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid
PubChem CID7347569
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2)CC/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H16N4O6/c23-17(24)18(12-4-2-1-3-5-12)9-8-13(11-18)19-20-15-7-6-14(21(25)26)10-16(15)22(27)28/h1-7,10,20H,8-9,11H2,(H,23,24)/b19-13+/t18-/m1/s1
InChIKeyCTMVPQXTZDHTSF-UIMCMNAESA-N
XLogP3.48
TPSA147.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
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

trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid
CID 124866719
trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
CID 7335896
2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline
CID 139042153
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline
CID 6165490
4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]piperidin-4-ol
CID 143553064
methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
CID 5149855

Frequently Asked Questions

What is the IUPAC name of (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid (CID 7347569) is (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid is O=C(O)[C@]1(c2ccccc2)CC/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is CTMVPQXTZDHTSF-UIMCMNAESA-N. The full InChI is InChI=1S/C18H16N4O6/c23-17(24)18(12-4-2-1-3-5-12)9-8-13(11-18)19-20-15-7-6-14(21(25)26)10-16(15)22(27)28/h1-7,10,20H,8-9,11H2,(H,23,24)/b19-13+/t18-/m1/s1.
What are the key properties of (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid?
(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 384.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 7347569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).