3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

C15H7Cl2NO2 — CID 2785533

IUPAC3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c4ccccc4n(c23)C(=O)C1(Cl)Cl
InChIInChI=1S/C15H7Cl2NO2/c16-15(17)13(19)10-6-3-5-9-8-4-1-2-7-11(8)18(12(9)10)14(15)20/h1-7H
InChIKeyMNMZNNAWHMGHHJ-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.80
Rot. Bonds

About 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (PubChem CID 2785533) has the molecular formula C15H7Cl2NO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.

Molecular Properties

Compound Name3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
PubChem CID2785533
Molecular FormulaC15H7Cl2NO2
Molecular Weight304.13 g/mol
Exact Mass302.99
IUPAC Name3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c4ccccc4n(c23)C(=O)C1(Cl)Cl
InChIInChI=1S/C15H7Cl2NO2/c16-15(17)13(19)10-6-3-5-9-8-4-1-2-7-11(8)18(12(9)10)14(15)20/h1-7H
InChIKeyMNMZNNAWHMGHHJ-UHFFFAOYSA-N
XLogP3.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 2794370
3-azido-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 110272478
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
9-[4,6-bis(1-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-methylcarbazole
CID 23399530
1-(9-phenylcarbazol-1-yl)-9-(3-phenylphenyl)carbazole
CID 137466576
9-(4-carbazol-9-yl-6-chloro-1,3,5-triazin-2-yl)-1-(2-phenylphenyl)carbazole
CID 178064886
12,12-dimethyl-11-pyrimidin-2-ylindeno[2,1-a]carbazole
CID 118502203
6-chloro-26,26-dimethyl-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene
CID 167224979
1-[4-carbazol-9-yl-6-(9-phenylcarbazol-1-yl)-2-pyridinyl]-9-phenylcarbazole
CID 71127177
1-(10-naphthalen-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 167187306
4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene
CID 126699842

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The IUPAC name of 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (CID 2785533) is 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.
What is the SMILES notation for 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The canonical SMILES for 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is O=C1c2cccc3c4ccccc4n(c23)C(=O)C1(Cl)Cl.
What is the InChIKey of 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The InChIKey is MNMZNNAWHMGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2NO2/c16-15(17)13(19)10-6-3-5-9-8-4-1-2-7-11(8)18(12(9)10)14(15)20/h1-7H.
What are the key properties of 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione has a molecular weight of 304.13 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is sourced from PubChem (CID 2785533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).