ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid

C11H19NO4 — CID 143005047

IUPACethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC.CC.O=C(O)C1=CCCC=C1[N+](=O)[O-]
InChIInChI=1S/C7H7NO4.2C2H6/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2/h3-4H,1-2H2,(H,9,10);2*1-2H3
InChIKeyKIRQVXQOPLAXFZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.00
Rot. Bonds2

About ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid

ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 143005047) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Nameethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID143005047
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC.CC.O=C(O)C1=CCCC=C1[N+](=O)[O-]
InChIInChI=1S/C7H7NO4.2C2H6/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2/h3-4H,1-2H2,(H,9,10);2*1-2H3
InChIKeyKIRQVXQOPLAXFZ-UHFFFAOYSA-N
XLogP3.00
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-Fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
CID 89339850
Benzene;3-nitrobenzene-2-ide-1-carboxylic acid;yttrium
CID 57833599
4-Methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 66671666
6-Nitro-4-sulfanylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 87633885
6-Nitro-4-sulfinylcyclohexa-1,5-diene-1-carboxylic acid
CID 88474107
(E,2E)-2-ethylidene-3-nitropent-3-enoic acid
CID 88588426
(E)-3-(3-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoic acid
CID 89043974
(2Z,3E)-4-methyl-3-nitro-2-(1-nitroethylidene)hexa-3,5-dienoic acid
CID 89071266
(2Z,4E)-2,6-dimethyl-3,5-dinitrohepta-2,4,6-trienoic acid
CID 89488989
(4S)-7-nitrocyclohepta-1,6-diene-1,4-dicarboxylic acid
CID 118934611
(E)-2-[(E)-1-nitroprop-1-enyl]pent-2-enedioic acid
CID 122522005
7-Amino-3-methyl-5-nitrocyclohepta-1,4,6-triene-1-carboxylic acid
CID 141881684

Frequently Asked Questions

What is the IUPAC name of ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid (CID 143005047) is ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid is CC.CC.O=C(O)C1=CCCC=C1[N+](=O)[O-].
What is the InChIKey of ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is KIRQVXQOPLAXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.2C2H6/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2/h3-4H,1-2H2,(H,9,10);2*1-2H3.
What are the key properties of ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid?
ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-nitrocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 143005047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).