2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid

C7H8N2O4 — CID 143426427

IUPAC2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=C(C(=O)O)C=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H8N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h3H,1-2,8H2,(H,10,11)
InChIKeyLDPUAMSLEJHNCU-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.24
Rot. Bonds2

About 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid

2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 143426427) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID143426427
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=C(C(=O)O)C=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H8N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h3H,1-2,8H2,(H,10,11)
InChIKeyLDPUAMSLEJHNCU-UHFFFAOYSA-N
XLogP0.24
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid (CID 143426427) is 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid is NC1=C(C(=O)O)C=C([N+](=O)[O-])CC1.
What is the InChIKey of 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is LDPUAMSLEJHNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h3H,1-2,8H2,(H,10,11).
What are the key properties of 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid?
2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 143426427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).