2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid

C10H10N2O5 — CID 176538839

IUPAC2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCN(C)C1=C(C(=O)O)C=CC(=C=O)C1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-11(2)9-7(10(14)15)4-3-6(5-13)8(9)12(16)17/h3-4,8H,1-2H3,(H,14,15)
InChIKeyBGLUSGBUCNVAKQ-UHFFFAOYSA-N
MW238.20 g/mol
LogP-0.14
Rot. Bonds3

About 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid

2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 176538839) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID176538839
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCN(C)C1=C(C(=O)O)C=CC(=C=O)C1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-11(2)9-7(10(14)15)4-3-6(5-13)8(9)12(16)17/h3-4,8H,1-2H3,(H,14,15)
InChIKeyBGLUSGBUCNVAKQ-UHFFFAOYSA-N
XLogP-0.14
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid (CID 176538839) is 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid is CN(C)C1=C(C(=O)O)C=CC(=C=O)C1[N+](=O)[O-].
What is the InChIKey of 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is BGLUSGBUCNVAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-11(2)9-7(10(14)15)4-3-6(5-13)8(9)12(16)17/h3-4,8H,1-2H3,(H,14,15).
What are the key properties of 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid?
2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 238.20 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-nitro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 176538839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).