(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide

C₁₃H₁₃ClN₄O₃ — CID 108853620

About (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide (PubChem CID 108853620) has the molecular formula C₁₃H₁₃ClN₄O₃ and a molecular weight of 308.73 g/mol. Its IUPAC name is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
• PubChem CID: 108853620
• Molecular Formula: C₁₃H₁₃ClN₄O₃
• Molecular Weight: 308.73 g/mol
• Exact Mass: 308.07
• IUPAC Name: (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
• SMILES: CCCN/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C13H13ClN4O3/c1-2-5-16-8-9(7-15)13(19)17-12-6-10(18(20)21)3-4-11(12)14/h3-4,6,8,16H,2,5H2,1H3,(H,17,19)/b9-8-
• InChIKey: KRHPLSZFROXVIL-HJWRWDBZSA-N
• XLogP: 2.59
• TPSA: 108.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.73
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide?

The IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide (CID 108853620) is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide.

What is the SMILES notation for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide?

The canonical SMILES for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide is CCCN/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide?

The InChIKey is KRHPLSZFROXVIL-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-5-16-8-9(7-15)13(19)17-12-6-10(18(20)21)3-4-11(12)14/h3-4,6,8,16H,2,5H2,1H3,(H,17,19)/b9-8-.

What are the key properties of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide?

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide has a molecular weight of 308.73 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide is sourced from PubChem (CID 108853620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108853620 — identifiers, structure, computed properties (public domain)

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