N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide

C₁₆H₂₁N₃O₂ — CID 107800886

About N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 107800886) has the molecular formula C₁₆H₂₁N₃O₂ and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
• PubChem CID: 107800886
• Molecular Formula: C₁₆H₂₁N₃O₂
• Molecular Weight: 287.36 g/mol
• Exact Mass: 287.16
• IUPAC Name: N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
• SMILES: Cc1cccc(NC(=O)C2C3CCCCC32)c1/C(N)=N/O
• InChI: InChI=1S/C16H21N3O2/c1-9-5-4-8-12(13(9)15(17)19-21)18-16(20)14-10-6-2-3-7-11(10)14/h4-5,8,10-11,14,21H,2-3,6-7H2,1H3,(H2,17,19)(H,18,20)
• InChIKey: ZNDIZDKMXLHILZ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 87.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.36
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?

The IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide (CID 107800886) is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide.

What is the SMILES notation for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?

The canonical SMILES for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide is Cc1cccc(NC(=O)C2C3CCCCC32)c1/C(N)=N/O.

What is the InChIKey of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?

The InChIKey is ZNDIZDKMXLHILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9-5-4-8-12(13(9)15(17)19-21)18-16(20)14-10-6-2-3-7-11(10)14/h4-5,8,10-11,14,21H,2-3,6-7H2,1H3,(H2,17,19)(H,18,20).

What are the key properties of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 107800886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107800886 — identifiers, structure, computed properties (public domain)

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