trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate

C19H17N4O6- — CID 7335896

IUPACtrans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
SMILESC[C@@H]1/C(=N/Nc2ccc([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)/p-1/b20-15+/t12-,19+/m1/s1
InChIKeyGZBLEGZPSIEDSO-XHHPGNNLSA-M
MW397.37 g/mol
LogP2.39
Rot. Bonds6

About trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate

trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate (PubChem CID 7335896) has the molecular formula C19H17N4O6- and a molecular weight of 397.37 g/mol. Its IUPAC name is trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
PubChem CID7335896
Molecular FormulaC19H17N4O6-
Molecular Weight397.37 g/mol
Exact Mass397.12
IUPAC Nametrans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
SMILESC[C@@H]1/C(=N/Nc2ccc([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)/p-1/b20-15+/t12-,19+/m1/s1
InChIKeyGZBLEGZPSIEDSO-XHHPGNNLSA-M
XLogP2.39
TPSA150.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
(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)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
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-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate?
The IUPAC name of trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate (CID 7335896) is trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate is C[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@@]1(C(=O)[O-])c1ccccc1.
What is the InChIKey of trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate?
The InChIKey is GZBLEGZPSIEDSO-XHHPGNNLSA-M. 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)/p-1/b20-15+/t12-,19+/m1/s1.
What are the key properties of trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate?
trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate has a molecular weight of 397.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 7335896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).