19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one

C20H11NO3 — CID 174272550

IUPAC19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one
SMILESO=C1Cc2cc3c([N+](=O)[O-])ccc1c3c1ccc3ccccc3c21
InChIInChI=1S/C20H11NO3/c22-18-10-12-9-16-17(21(23)24)8-7-14(18)20(16)15-6-5-11-3-1-2-4-13(11)19(12)15/h1-9H,10H2
InChIKeyOEGNNOUNNGKDKG-UHFFFAOYSA-N
MW313.31 g/mol
LogP4.79
Rot. Bonds1

About 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one

19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one (PubChem CID 174272550) has the molecular formula C20H11NO3 and a molecular weight of 313.31 g/mol. Its IUPAC name is 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one.

Molecular Properties

Compound Name19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one
PubChem CID174272550
Molecular FormulaC20H11NO3
Molecular Weight313.31 g/mol
Exact Mass313.07
IUPAC Name19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one
SMILESO=C1Cc2cc3c([N+](=O)[O-])ccc1c3c1ccc3ccccc3c21
InChIInChI=1S/C20H11NO3/c22-18-10-12-9-16-17(21(23)24)8-7-14(18)20(16)15-6-5-11-3-1-2-4-13(11)19(12)15/h1-9H,10H2
InChIKeyOEGNNOUNNGKDKG-UHFFFAOYSA-N
XLogP4.79
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one?
The IUPAC name of 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one (CID 174272550) is 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one.
What is the SMILES notation for 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one?
The canonical SMILES for 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one is O=C1Cc2cc3c([N+](=O)[O-])ccc1c3c1ccc3ccccc3c21.
What is the InChIKey of 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one?
The InChIKey is OEGNNOUNNGKDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO3/c22-18-10-12-9-16-17(21(23)24)8-7-14(18)20(16)15-6-5-11-3-1-2-4-13(11)19(12)15/h1-9H,10H2.
What are the key properties of 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one?
19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one has a molecular weight of 313.31 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one is sourced from PubChem (CID 174272550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).