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

C19H18N4O6 — CID 124866719

IUPACtrans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid
SMILESC[C@H]1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C19H18N4O6/c1-12-15(9-10-19(12,18(24)25)13-5-3-2-4-6-13)20-21-16-8-7-14(22(26)27)11-17(16)23(28)29/h2-8,11-12,21H,9-10H2,1H3,(H,24,25)/t12-,19+/m0/s1
InChIKeyGZBLEGZPSIEDSO-HXPMCKFVSA-N
MW398.38 g/mol
LogP3.72
Rot. Bonds6

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

trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid (PubChem CID 124866719) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid
PubChem CID124866719
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Nametrans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid
SMILESC[C@H]1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C19H18N4O6/c1-12-15(9-10-19(12,18(24)25)13-5-3-2-4-6-13)20-21-16-8-7-14(22(26)27)11-17(16)23(28)29/h2-8,11-12,21H,9-10H2,1H3,(H,24,25)/t12-,19+/m0/s1
InChIKeyGZBLEGZPSIEDSO-HXPMCKFVSA-N
XLogP3.72
TPSA147.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.72
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-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
CID 7335896
(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid
CID 7347569
2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline
CID 20845766
N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline
CID 139042153
N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
CID 74257084
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
CID 6610708
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
CID 90481939
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid (CID 124866719) is trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid is C[C@H]1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)O)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is GZBLEGZPSIEDSO-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-12-15(9-10-19(12,18(24)25)13-5-3-2-4-6-13)20-21-16-8-7-14(22(26)27)11-17(16)23(28)29/h2-8,11-12,21H,9-10H2,1H3,(H,24,25)/t12-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid?
trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 398.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 124866719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).