11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol

C17H14N2O4 — CID 163167482

IUPAC11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol
SMILESCOc1cc2c(O)c3ccccc3c3c2c(c1[N+](=O)[O-])CCN3
InChIInChI=1S/C17H14N2O4/c1-23-13-8-12-14-11(16(13)19(21)22)6-7-18-15(14)9-4-2-3-5-10(9)17(12)20/h2-5,8,18,20H,6-7H2,1H3
InChIKeyAEZXZYWBLCSLGC-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.58
Rot. Bonds2

About 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol

11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol (PubChem CID 163167482) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol.

Molecular Properties

Compound Name11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol
PubChem CID163167482
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol
SMILESCOc1cc2c(O)c3ccccc3c3c2c(c1[N+](=O)[O-])CCN3
InChIInChI=1S/C17H14N2O4/c1-23-13-8-12-14-11(16(13)19(21)22)6-7-18-15(14)9-4-2-3-5-10(9)17(12)20/h2-5,8,18,20H,6-7H2,1H3
InChIKeyAEZXZYWBLCSLGC-UHFFFAOYSA-N
XLogP3.58
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol?
The IUPAC name of 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol (CID 163167482) is 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol.
What is the SMILES notation for 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol?
The canonical SMILES for 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol is COc1cc2c(O)c3ccccc3c3c2c(c1[N+](=O)[O-])CCN3.
What is the InChIKey of 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol?
The InChIKey is AEZXZYWBLCSLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-23-13-8-12-14-11(16(13)19(21)22)6-7-18-15(14)9-4-2-3-5-10(9)17(12)20/h2-5,8,18,20H,6-7H2,1H3.
What are the key properties of 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol?
11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol has a molecular weight of 310.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-8-ol is sourced from PubChem (CID 163167482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).