Carbamic acid;N-methyl-2-nitroaniline

C₈H₁₁N₃O₄ — CID 175546963

About Carbamic acid;N-methyl-2-nitroaniline

Carbamic acid;N-methyl-2-nitroaniline (PubChem CID 175546963) has the molecular formula C₈H₁₁N₃O₄ and a molecular weight of 213.19 g/mol. Its IUPAC name is carbamic acid;N-methyl-2-nitroaniline.

Molecular Properties

• Compound Name: Carbamic acid;N-methyl-2-nitroaniline
• PubChem CID: 175546963
• Molecular Formula: C₈H₁₁N₃O₄
• Molecular Weight: 213.19 g/mol
• Exact Mass: 213.07
• IUPAC Name: carbamic acid;N-methyl-2-nitroaniline
• SMILES: CNc1ccccc1[N+](=O)[O-].NC(=O)O
• InChI: InChI=1S/C7H8N2O2.CH3NO2/c1-8-6-4-2-3-5-7(6)9(10)11;2-1(3)4/h2-5,8H,1H3;2H2,(H,3,4)
• InChIKey: QGYTYVKDVUYLPD-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 118.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	213.19
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Carbamic acid;N-methyl-2-nitroaniline?

The IUPAC name of Carbamic acid;N-methyl-2-nitroaniline (CID 175546963) is carbamic acid;N-methyl-2-nitroaniline.

What is the SMILES notation for Carbamic acid;N-methyl-2-nitroaniline?

The canonical SMILES for Carbamic acid;N-methyl-2-nitroaniline is CNc1ccccc1[N+](=O)[O-].NC(=O)O.

What is the InChIKey of Carbamic acid;N-methyl-2-nitroaniline?

The InChIKey is QGYTYVKDVUYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.CH3NO2/c1-8-6-4-2-3-5-7(6)9(10)11;2-1(3)4/h2-5,8H,1H3;2H2,(H,3,4).

What are the key properties of Carbamic acid;N-methyl-2-nitroaniline?

Carbamic acid;N-methyl-2-nitroaniline has a molecular weight of 213.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Carbamic acid;N-methyl-2-nitroaniline is sourced from PubChem (CID 175546963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175546963 — identifiers, structure, computed properties (public domain)

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