5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one

C20H13N5O3 — CID 30466258

IUPAC5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
SMILESCc1cc([N+](=O)[O-])ccc1-n1ccc2c(cnc3nc4ccccc4n32)c1=O
InChIInChI=1S/C20H13N5O3/c1-12-10-13(25(27)28)6-7-16(12)23-9-8-17-14(19(23)26)11-21-20-22-15-4-2-3-5-18(15)24(17)20/h2-11H,1H3
InChIKeyCYQKJNPKVCLABJ-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.40
Rot. Bonds2

About 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one

5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one (PubChem CID 30466258) has the molecular formula C20H13N5O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one.

Molecular Properties

Compound Name5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
PubChem CID30466258
Molecular FormulaC20H13N5O3
Molecular Weight371.36 g/mol
Exact Mass371.10
IUPAC Name5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
SMILESCc1cc([N+](=O)[O-])ccc1-n1ccc2c(cnc3nc4ccccc4n32)c1=O
InChIInChI=1S/C20H13N5O3/c1-12-10-13(25(27)28)6-7-16(12)23-9-8-17-14(19(23)26)11-21-20-22-15-4-2-3-5-18(15)24(17)20/h2-11H,1H3
InChIKeyCYQKJNPKVCLABJ-UHFFFAOYSA-N
XLogP3.40
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
The IUPAC name of 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one (CID 30466258) is 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one.
What is the SMILES notation for 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
The canonical SMILES for 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one is Cc1cc([N+](=O)[O-])ccc1-n1ccc2c(cnc3nc4ccccc4n32)c1=O.
What is the InChIKey of 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
The InChIKey is CYQKJNPKVCLABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O3/c1-12-10-13(25(27)28)6-7-16(12)23-9-8-17-14(19(23)26)11-21-20-22-15-4-2-3-5-18(15)24(17)20/h2-11H,1H3.
What are the key properties of 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one has a molecular weight of 371.36 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one is sourced from PubChem (CID 30466258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).