3-nitrobenzene-1,2-dicarboxamide

C8H7N3O4 — CID 3956153

IUPAC3-nitrobenzene-1,2-dicarboxamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C8H7N3O4/c9-7(12)4-2-1-3-5(11(14)15)6(4)8(10)13/h1-3H,(H2,9,12)(H2,10,13)
InChIKeyGMOAOEGBMSRFFQ-UHFFFAOYSA-N
MW209.16 g/mol
LogP-0.21
Rot. Bonds3

About 3-nitrobenzene-1,2-dicarboxamide

3-nitrobenzene-1,2-dicarboxamide (PubChem CID 3956153) has the molecular formula C8H7N3O4 and a molecular weight of 209.16 g/mol. Its IUPAC name is 3-nitrobenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-nitrobenzene-1,2-dicarboxamide
PubChem CID3956153
Molecular FormulaC8H7N3O4
Molecular Weight209.16 g/mol
Exact Mass209.04
IUPAC Name3-nitrobenzene-1,2-dicarboxamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C8H7N3O4/c9-7(12)4-2-1-3-5(11(14)15)6(4)8(10)13/h1-3H,(H2,9,12)(H2,10,13)
InChIKeyGMOAOEGBMSRFFQ-UHFFFAOYSA-N
XLogP-0.21
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 5-0.21
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 3-nitrobenzene-1,2-dicarboxamide?
The IUPAC name of 3-nitrobenzene-1,2-dicarboxamide (CID 3956153) is 3-nitrobenzene-1,2-dicarboxamide.
What is the SMILES notation for 3-nitrobenzene-1,2-dicarboxamide?
The canonical SMILES for 3-nitrobenzene-1,2-dicarboxamide is NC(=O)c1cccc([N+](=O)[O-])c1C(N)=O.
What is the InChIKey of 3-nitrobenzene-1,2-dicarboxamide?
The InChIKey is GMOAOEGBMSRFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O4/c9-7(12)4-2-1-3-5(11(14)15)6(4)8(10)13/h1-3H,(H2,9,12)(H2,10,13).
What are the key properties of 3-nitrobenzene-1,2-dicarboxamide?
3-nitrobenzene-1,2-dicarboxamide has a molecular weight of 209.16 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzene-1,2-dicarboxamide is sourced from PubChem (CID 3956153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).