2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide

C14H11Cl2F3N4O5 — CID 43811114

IUPAC2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide
SMILESO=C(NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C1CC=CC1C(Cl)Cl
InChIInChI=1S/C14H11Cl2F3N4O5/c15-12(16)7-2-1-3-8(7)13(24)21-20-11-9(22(25)26)4-6(14(17,18)19)5-10(11)23(27)28/h1-2,4-5,7-8,12,20H,3H2,(H,21,24)
InChIKeyGAIBXFDTKZGRTC-UHFFFAOYSA-N
MW443.17 g/mol
LogP3.96
Rot. Bonds6

About 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide

2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide (PubChem CID 43811114) has the molecular formula C14H11Cl2F3N4O5 and a molecular weight of 443.17 g/mol. Its IUPAC name is 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide.

Molecular Properties

Compound Name2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide
PubChem CID43811114
Molecular FormulaC14H11Cl2F3N4O5
Molecular Weight443.17 g/mol
Exact Mass442.01
IUPAC Name2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide
SMILESO=C(NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C1CC=CC1C(Cl)Cl
InChIInChI=1S/C14H11Cl2F3N4O5/c15-12(16)7-2-1-3-8(7)13(24)21-20-11-9(22(25)26)4-6(14(17,18)19)5-10(11)23(27)28/h1-2,4-5,7-8,12,20H,3H2,(H,21,24)
InChIKeyGAIBXFDTKZGRTC-UHFFFAOYSA-N
XLogP3.96
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.17
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide?
The IUPAC name of 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide (CID 43811114) is 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide.
What is the SMILES notation for 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide?
The canonical SMILES for 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide is O=C(NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C1CC=CC1C(Cl)Cl.
What is the InChIKey of 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide?
The InChIKey is GAIBXFDTKZGRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N4O5/c15-12(16)7-2-1-3-8(7)13(24)21-20-11-9(22(25)26)4-6(14(17,18)19)5-10(11)23(27)28/h1-2,4-5,7-8,12,20H,3H2,(H,21,24).
What are the key properties of 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide?
2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide has a molecular weight of 443.17 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carbohydrazide is sourced from PubChem (CID 43811114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).