3-chloro-3-(3,5-dinitrophenyl)diazirine

C7H3ClN4O4 — CID 10444433

IUPAC3-chloro-3-(3,5-dinitrophenyl)diazirine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc(C2(Cl)N=N2)c1
InChIInChI=1S/C7H3ClN4O4/c8-7(9-10-7)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
InChIKeyPMMDBIOOCJYNEP-UHFFFAOYSA-N
MW242.58 g/mol
LogP2.32
Rot. Bonds3

About 3-chloro-3-(3,5-dinitrophenyl)diazirine

3-chloro-3-(3,5-dinitrophenyl)diazirine (PubChem CID 10444433) has the molecular formula C7H3ClN4O4 and a molecular weight of 242.58 g/mol. Its IUPAC name is 3-chloro-3-(3,5-dinitrophenyl)diazirine.

Molecular Properties

Compound Name3-chloro-3-(3,5-dinitrophenyl)diazirine
PubChem CID10444433
Molecular FormulaC7H3ClN4O4
Molecular Weight242.58 g/mol
Exact Mass241.98
IUPAC Name3-chloro-3-(3,5-dinitrophenyl)diazirine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc(C2(Cl)N=N2)c1
InChIInChI=1S/C7H3ClN4O4/c8-7(9-10-7)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
InChIKeyPMMDBIOOCJYNEP-UHFFFAOYSA-N
XLogP2.32
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.58
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 3-chloro-3-(3,5-dinitrophenyl)diazirine?
The IUPAC name of 3-chloro-3-(3,5-dinitrophenyl)diazirine (CID 10444433) is 3-chloro-3-(3,5-dinitrophenyl)diazirine.
What is the SMILES notation for 3-chloro-3-(3,5-dinitrophenyl)diazirine?
The canonical SMILES for 3-chloro-3-(3,5-dinitrophenyl)diazirine is O=[N+]([O-])c1cc([N+](=O)[O-])cc(C2(Cl)N=N2)c1.
What is the InChIKey of 3-chloro-3-(3,5-dinitrophenyl)diazirine?
The InChIKey is PMMDBIOOCJYNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN4O4/c8-7(9-10-7)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H.
What are the key properties of 3-chloro-3-(3,5-dinitrophenyl)diazirine?
3-chloro-3-(3,5-dinitrophenyl)diazirine has a molecular weight of 242.58 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(3,5-dinitrophenyl)diazirine is sourced from PubChem (CID 10444433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).