2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C16H13ClN4O2 — CID 82274875

IUPAC2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1nn2c(Cl)c3c(nc2c1-c1ccc([N+](=O)[O-])cc1)CCC3
InChIInChI=1S/C16H13ClN4O2/c1-9-14(10-5-7-11(8-6-10)21(22)23)16-18-13-4-2-3-12(13)15(17)20(16)19-9/h5-8H,2-4H2,1H3
InChIKeyFHNGIFUGLFPXQN-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.76
Rot. Bonds2

About 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 82274875) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID82274875
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1nn2c(Cl)c3c(nc2c1-c1ccc([N+](=O)[O-])cc1)CCC3
InChIInChI=1S/C16H13ClN4O2/c1-9-14(10-5-7-11(8-6-10)21(22)23)16-18-13-4-2-3-12(13)15(17)20(16)19-9/h5-8H,2-4H2,1H3
InChIKeyFHNGIFUGLFPXQN-UHFFFAOYSA-N
XLogP3.76
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 82274827
9-chloro-3-(3,4-dichlorophenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 82274820
3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233397
2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82274863
5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
CID 71501870
10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1319941
2-chloro-10-ethyl-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82274855
1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone
CID 16668280
N-methyl-2-(4-nitrophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62191053
3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol
CID 16668314
2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269902
5,7-dichloro-3-(4-chlorophenyl)-2,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 82274661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 82274875) is 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is Cc1nn2c(Cl)c3c(nc2c1-c1ccc([N+](=O)[O-])cc1)CCC3.
What is the InChIKey of 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is FHNGIFUGLFPXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-9-14(10-5-7-11(8-6-10)21(22)23)16-18-13-4-2-3-12(13)15(17)20(16)19-9/h5-8H,2-4H2,1H3.
What are the key properties of 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 328.76 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 82274875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).