N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide

C21H18Cl2N4O — CID 67029287

IUPACN',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
SMILESO=C(NNc1ccc(Cl)cc1)c1nn(-c2ccc(Cl)cc2)c2c1C1CCC2C1
InChIInChI=1S/C21H18Cl2N4O/c22-14-3-7-16(8-4-14)24-25-21(28)19-18-12-1-2-13(11-12)20(18)27(26-19)17-9-5-15(23)6-10-17/h3-10,12-13,24H,1-2,11H2,(H,25,28)
InChIKeyRJXVAWAZHPLMON-UHFFFAOYSA-N
MW413.31 g/mol
LogP5.30
Rot. Bonds4

About N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide

N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide (PubChem CID 67029287) has the molecular formula C21H18Cl2N4O and a molecular weight of 413.31 g/mol. Its IUPAC name is N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide.

Molecular Properties

Compound NameN',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
PubChem CID67029287
Molecular FormulaC21H18Cl2N4O
Molecular Weight413.31 g/mol
Exact Mass412.09
IUPAC NameN',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
SMILESO=C(NNc1ccc(Cl)cc1)c1nn(-c2ccc(Cl)cc2)c2c1C1CCC2C1
InChIInChI=1S/C21H18Cl2N4O/c22-14-3-7-16(8-4-14)24-25-21(28)19-18-12-1-2-13(11-12)20(18)27(26-19)17-9-5-15(23)6-10-17/h3-10,12-13,24H,1-2,11H2,(H,25,28)
InChIKeyRJXVAWAZHPLMON-UHFFFAOYSA-N
XLogP5.30
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
The IUPAC name of N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide (CID 67029287) is N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide.
What is the SMILES notation for N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
The canonical SMILES for N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide is O=C(NNc1ccc(Cl)cc1)c1nn(-c2ccc(Cl)cc2)c2c1C1CCC2C1.
What is the InChIKey of N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
The InChIKey is RJXVAWAZHPLMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O/c22-14-3-7-16(8-4-14)24-25-21(28)19-18-12-1-2-13(11-12)20(18)27(26-19)17-9-5-15(23)6-10-17/h3-10,12-13,24H,1-2,11H2,(H,25,28).
What are the key properties of N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide has a molecular weight of 413.31 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide is sourced from PubChem (CID 67029287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).