2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate

C27H25ClN5O5- — CID 7000284

About 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate

2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate (PubChem CID 7000284) has the molecular formula C27H25ClN5O5- and a molecular weight of 534.98 g/mol. Its IUPAC name is 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate.

Molecular Properties

• Compound Name: 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate
• PubChem CID: 7000284
• Molecular Formula: C27H25ClN5O5-
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.15
• IUPAC Name: 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate
• SMILES: CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NN=Cc2cccc([N+](=O)[O-])c2[O-])cc1
• InChI: InChI=1S/C27H26ClN5O5/c1-3-32(4-2)20-14-12-18(13-15-20)16-23(30-26(35)21-9-5-6-10-22(21)28)27(36)31-29-17-19-8-7-11-24(25(19)34)33(37)38/h5-17,34H,3-4H2,1-2H3,(H,30,35)(H,31,36)/p-1/b23-16-,29-17?
• InChIKey: YBRFETXMFRCEOJ-RPZYTUBOSA-M
• XLogP: 4.09
• TPSA: 140.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate?

The IUPAC name of 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate (CID 7000284) is 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate.

What is the SMILES notation for 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate?

The canonical SMILES for 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate is CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NN=Cc2cccc([N+](=O)[O-])c2[O-])cc1.

What is the InChIKey of 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate?

The InChIKey is YBRFETXMFRCEOJ-RPZYTUBOSA-M. The full InChI is InChI=1S/C27H26ClN5O5/c1-3-32(4-2)20-14-12-18(13-15-20)16-23(30-26(35)21-9-5-6-10-22(21)28)27(36)31-29-17-19-8-7-11-24(25(19)34)33(37)38/h5-17,34H,3-4H2,1-2H3,(H,30,35)(H,31,36)/p-1/b23-16-,29-17?.

What are the key properties of 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate?

2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate has a molecular weight of 534.98 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 7000284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).