1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one

C10H10N3O7- — CID 135052819

IUPAC1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one
SMILESCCC(=O)CC1C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C-]1[N+](=O)[O-]
InChIInChI=1S/C10H10N3O7/c1-2-7(14)5-8-9(12(17)18)3-6(11(15)16)4-10(8)13(19)20/h3-4,8H,2,5H2,1H3/q-1
InChIKeyIACMWBFTICFJNI-UHFFFAOYSA-N
MW284.20 g/mol
LogP1.12
Rot. Bonds6

About 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one

1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one (PubChem CID 135052819) has the molecular formula C10H10N3O7- and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one
PubChem CID135052819
Molecular FormulaC10H10N3O7-
Molecular Weight284.20 g/mol
Exact Mass284.05
IUPAC Name1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one
SMILESCCC(=O)CC1C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C-]1[N+](=O)[O-]
InChIInChI=1S/C10H10N3O7/c1-2-7(14)5-8-9(12(17)18)3-6(11(15)16)4-10(8)13(19)20/h3-4,8H,2,5H2,1H3/q-1
InChIKeyIACMWBFTICFJNI-UHFFFAOYSA-N
XLogP1.12
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one?
The IUPAC name of 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one (CID 135052819) is 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one.
What is the SMILES notation for 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one?
The canonical SMILES for 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one is CCC(=O)CC1C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C-]1[N+](=O)[O-].
What is the InChIKey of 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one?
The InChIKey is IACMWBFTICFJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N3O7/c1-2-7(14)5-8-9(12(17)18)3-6(11(15)16)4-10(8)13(19)20/h3-4,8H,2,5H2,1H3/q-1.
What are the key properties of 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one?
1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one has a molecular weight of 284.20 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one is sourced from PubChem (CID 135052819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).