2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane

C10H11ClN2O6 — CID 142882477

IUPAC2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane
SMILESCC.O=C(O)C1=C(Cl)C([N+](=O)[O-])=CCC([N+](=O)[O-])=C1
InChIInChI=1S/C8H5ClN2O6.C2H6/c9-7-5(8(12)13)3-4(10(14)15)1-2-6(7)11(16)17;1-2/h2-3H,1H2,(H,12,13);1-2H3
InChIKeyVJNOYHWJZSUJJG-UHFFFAOYSA-N
MW290.66 g/mol
LogP2.32
Rot. Bonds3

About 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane

2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane (PubChem CID 142882477) has the molecular formula C10H11ClN2O6 and a molecular weight of 290.66 g/mol. Its IUPAC name is 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane.

Molecular Properties

Compound Name2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane
PubChem CID142882477
Molecular FormulaC10H11ClN2O6
Molecular Weight290.66 g/mol
Exact Mass290.03
IUPAC Name2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane
SMILESCC.O=C(O)C1=C(Cl)C([N+](=O)[O-])=CCC([N+](=O)[O-])=C1
InChIInChI=1S/C8H5ClN2O6.C2H6/c9-7-5(8(12)13)3-4(10(14)15)1-2-6(7)11(16)17;1-2/h2-3H,1H2,(H,12,13);1-2H3
InChIKeyVJNOYHWJZSUJJG-UHFFFAOYSA-N
XLogP2.32
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.66
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 144787075
2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 143426427
1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933
1-benzyl-4-nitro-2,3-dihydropyrrole
CID 57112114
3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide
CID 150679132
2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid
CID 150439829
2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene
CID 142966788
3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
CID 144923559
4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene
CID 89083416
1-chloro-2,4-dinitrocyclohexa-1,3-diene
CID 19935349
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
ethane;1-nitrocyclohexene
CID 123419787

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane?
The IUPAC name of 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane (CID 142882477) is 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane.
What is the SMILES notation for 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane?
The canonical SMILES for 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane is CC.O=C(O)C1=C(Cl)C([N+](=O)[O-])=CCC([N+](=O)[O-])=C1.
What is the InChIKey of 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane?
The InChIKey is VJNOYHWJZSUJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O6.C2H6/c9-7-5(8(12)13)3-4(10(14)15)1-2-6(7)11(16)17;1-2/h2-3H,1H2,(H,12,13);1-2H3.
What are the key properties of 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane?
2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane has a molecular weight of 290.66 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane is sourced from PubChem (CID 142882477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).