N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide

C25H23Cl2N5O5 — CID 5184938

About N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide

N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide (PubChem CID 5184938) has the molecular formula C25H23Cl2N5O5 and a molecular weight of 544.40 g/mol. Its IUPAC name is N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
• PubChem CID: 5184938
• Molecular Formula: C25H23Cl2N5O5
• Molecular Weight: 544.40 g/mol
• Exact Mass: 543.11
• IUPAC Name: N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
• SMILES: CC12CCC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
• InChI: InChI=1S/C25H23Cl2N5O5/c1-23(2)24(3)8-9-25(23,21-20(24)28-16-6-5-14(32(35)36)11-17(16)29-21)22(34)31-30-19(33)12-37-18-7-4-13(26)10-15(18)27/h4-7,10-11H,8-9,12H2,1-3H3,(H,30,33)(H,31,34)
• InChIKey: YSKVYHPKYVTCIN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.40
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide?

The IUPAC name of N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide (CID 5184938) is N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide.

What is the SMILES notation for N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide?

The canonical SMILES for N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.

What is the InChIKey of N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide?

The InChIKey is YSKVYHPKYVTCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O5/c1-23(2)24(3)8-9-25(23,21-20(24)28-16-6-5-14(32(35)36)11-17(16)29-21)22(34)31-30-19(33)12-37-18-7-4-13(26)10-15(18)27/h4-7,10-11H,8-9,12H2,1-3H3,(H,30,33)(H,31,34).

What are the key properties of N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide?

N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide has a molecular weight of 544.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2,4-dichlorophenoxy)acetyl]-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide is sourced from PubChem (CID 5184938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).