9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C23H23Cl2N5O2 — CID 162395636

IUPAC9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(N(CCCl)CCCl)cc1)O3
InChIInChI=1S/C23H23Cl2N5O2/c24-9-11-30(12-10-25)17-6-4-16(5-7-17)19-21(13-26,14-27)22(15-28)18-3-1-2-8-23(18,31-19)32-20(22)29/h4-7,18-19,29H,1-3,8-12H2/b29-20+
InChIKeyOITJPAOTYCGLFB-ZTKZIYFRSA-N
MW472.38 g/mol
LogP4.48
Rot. Bonds6

About 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 162395636) has the molecular formula C23H23Cl2N5O2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID162395636
Molecular FormulaC23H23Cl2N5O2
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(N(CCCl)CCCl)cc1)O3
InChIInChI=1S/C23H23Cl2N5O2/c24-9-11-30(12-10-25)17-6-4-16(5-7-17)19-21(13-26,14-27)22(15-28)18-3-1-2-8-23(18,31-19)32-20(22)29/h4-7,18-19,29H,1-3,8-12H2/b29-20+
InChIKeyOITJPAOTYCGLFB-ZTKZIYFRSA-N
XLogP4.48
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 162395636) is 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(N(CCCl)CCCl)cc1)O3.
What is the InChIKey of 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is OITJPAOTYCGLFB-ZTKZIYFRSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2/c24-9-11-30(12-10-25)17-6-4-16(5-7-17)19-21(13-26,14-27)22(15-28)18-3-1-2-8-23(18,31-19)32-20(22)29/h4-7,18-19,29H,1-3,8-12H2/b29-20+.
What are the key properties of 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 472.38 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[bis(2-chloroethyl)amino]phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 162395636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).