9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C20H16ClN5O4 — CID 3414244

IUPAC9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(C)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(Cl)c([N+](=O)[O-])c1)O3
InChIInChI=1S/C20H16ClN5O4/c1-11-4-5-20-15(6-11)19(10-24,17(25)30-20)18(8-22,9-23)16(29-20)12-2-3-13(21)14(7-12)26(27)28/h2-3,7,11,15-16,25H,4-6H2,1H3/b25-17+
InChIKeyVOATZILKGHSGSG-KOEQRZSOSA-N
MW425.83 g/mol
LogP4.00
Rot. Bonds2

About 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3414244) has the molecular formula C20H16ClN5O4 and a molecular weight of 425.83 g/mol. Its IUPAC name is 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3414244
Molecular FormulaC20H16ClN5O4
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(C)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(Cl)c([N+](=O)[O-])c1)O3
InChIInChI=1S/C20H16ClN5O4/c1-11-4-5-20-15(6-11)19(10-24,17(25)30-20)18(8-22,9-23)16(29-20)12-2-3-13(21)14(7-12)26(27)28/h2-3,7,11,15-16,25H,4-6H2,1H3/b25-17+
InChIKeyVOATZILKGHSGSG-KOEQRZSOSA-N
XLogP4.00
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-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

Related Compounds

4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424430
12-imino-4-methyl-9-[3-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413642
4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423406
9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3415893
13-imino-10-(4-nitrophenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402059
9-(5-bromothiophen-2-yl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414853
12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 5113437
4-ethyl-9-(4-ethylphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417119
9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424765
9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3389942
12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3426465
4-ethyl-12-imino-9-[4-(trifluoromethoxy)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417647

Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3414244) is 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(C)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(Cl)c([N+](=O)[O-])c1)O3.
What is the InChIKey of 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is VOATZILKGHSGSG-KOEQRZSOSA-N. The full InChI is InChI=1S/C20H16ClN5O4/c1-11-4-5-20-15(6-11)19(10-24,17(25)30-20)18(8-22,9-23)16(29-20)12-2-3-13(21)14(7-12)26(27)28/h2-3,7,11,15-16,25H,4-6H2,1H3/b25-17+.
What are the key properties of 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 425.83 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3414244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).