[2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate

C27H15BrClN3O5 — CID 3909741

About [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate

[2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate (PubChem CID 3909741) has the molecular formula C27H15BrClN3O5 and a molecular weight of 576.79 g/mol. Its IUPAC name is [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 3909741
• Molecular Formula: C27H15BrClN3O5
• Molecular Weight: 576.79 g/mol
• Exact Mass: 574.99
• IUPAC Name: [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
• SMILES: N#CC(=Cc1ccc(OC(=O)c2cccc3ccccc23)c(Br)c1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H15BrClN3O5/c28-22-13-16(12-18(15-30)26(33)31-23-10-9-19(29)14-24(23)32(35)36)8-11-25(22)37-27(34)21-7-3-5-17-4-1-2-6-20(17)21/h1-14H,(H,31,33)
• InChIKey: SKHDSXHBVUQMAX-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 122.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.79
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate (CID 3909741) is [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate.

What is the SMILES notation for [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?

The canonical SMILES for [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is N#CC(=Cc1ccc(OC(=O)c2cccc3ccccc23)c(Br)c1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?

The InChIKey is SKHDSXHBVUQMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15BrClN3O5/c28-22-13-16(12-18(15-30)26(33)31-23-10-9-19(29)14-24(23)32(35)36)8-11-25(22)37-27(34)21-7-3-5-17-4-1-2-6-20(17)21/h1-14H,(H,31,33).

What are the key properties of [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?

[2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 576.79 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 3909741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).