ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid

C10H15NO4 — CID 144787075

IUPACethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC.CC1=C(C(=O)O)C=C([N+](=O)[O-])CC1
InChIInChI=1S/C8H9NO4.C2H6/c1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-2/h4H,2-3H2,1H3,(H,10,11);1-2H3
InChIKeyBOCRZWJELFAYPP-UHFFFAOYSA-N
MW213.23 g/mol
LogP2.37
Rot. Bonds2

About ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid

ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 144787075) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Nameethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID144787075
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC.CC1=C(C(=O)O)C=C([N+](=O)[O-])CC1
InChIInChI=1S/C8H9NO4.C2H6/c1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-2/h4H,2-3H2,1H3,(H,10,11);1-2H3
InChIKeyBOCRZWJELFAYPP-UHFFFAOYSA-N
XLogP2.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 52.37
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'}

Analyze ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 143426427
2-chloro-3,6-dinitrocyclohepta-1,3,6-triene-1-carboxylic acid;ethane
CID 142882477
3-nitrocyclopent-2-en-1-one
CID 12657513
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
CID 143037585
N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine
CID 163868016
2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid
CID 150439829
2-cyclobutyl-2-(5-nitrocyclohexa-1,5-dien-1-yl)acetic acid
CID 178118817
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
ethane;1-nitrocyclohexene
CID 123419787
1-hydroxy-5-methyl-3-nitro-2H-pyridine
CID 67457839
2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran
CID 57322728
CID 163236081
CID 163236081

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid (CID 144787075) is ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid is CC.CC1=C(C(=O)O)C=C([N+](=O)[O-])CC1.
What is the InChIKey of ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is BOCRZWJELFAYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4.C2H6/c1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-2/h4H,2-3H2,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid?
ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 144787075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).