1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene

C10H13F2NO2 — CID 175879813

IUPAC1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1C=C([N+](=O)[O-])C=C(C(F)F)C1
InChIInChI=1S/C10H13F2NO2/c1-6(2)7-3-8(10(11)12)5-9(4-7)13(14)15/h4-7,10H,3H2,1-2H3
InChIKeyVCOBKCMVBYEVLE-UHFFFAOYSA-N
MW217.22 g/mol
LogP3.01
Rot. Bonds3

About 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene

1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene (PubChem CID 175879813) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene
PubChem CID175879813
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1C=C([N+](=O)[O-])C=C(C(F)F)C1
InChIInChI=1S/C10H13F2NO2/c1-6(2)7-3-8(10(11)12)5-9(4-7)13(14)15/h4-7,10H,3H2,1-2H3
InChIKeyVCOBKCMVBYEVLE-UHFFFAOYSA-N
XLogP3.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene (CID 175879813) is 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene is CC(C)C1C=C([N+](=O)[O-])C=C(C(F)F)C1.
What is the InChIKey of 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is VCOBKCMVBYEVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-6(2)7-3-8(10(11)12)5-9(4-7)13(14)15/h4-7,10H,3H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene?
1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 217.22 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-nitro-5-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 175879813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).