3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one

C24H16N2O4 — CID 139215349

IUPAC3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one
SMILESO=C1OCC2=C1Nc1ccc3c(c1C2c1cccc([N+](=O)[O-])c1)Cc1ccccc1-3
InChIInChI=1S/C24H16N2O4/c27-24-23-19(12-30-24)21(14-5-3-6-15(10-14)26(28)29)22-18-11-13-4-1-2-7-16(13)17(18)8-9-20(22)25-23/h1-10,21,25H,11-12H2
InChIKeyVIEYHGMKPOEYTR-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.53
Rot. Bonds2

About 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one

3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one (PubChem CID 139215349) has the molecular formula C24H16N2O4 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one.

Molecular Properties

Compound Name3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one
PubChem CID139215349
Molecular FormulaC24H16N2O4
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Name3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one
SMILESO=C1OCC2=C1Nc1ccc3c(c1C2c1cccc([N+](=O)[O-])c1)Cc1ccccc1-3
InChIInChI=1S/C24H16N2O4/c27-24-23-19(12-30-24)21(14-5-3-6-15(10-14)26(28)29)22-18-11-13-4-1-2-7-16(13)17(18)8-9-20(22)25-23/h1-10,21,25H,11-12H2
InChIKeyVIEYHGMKPOEYTR-UHFFFAOYSA-N
XLogP4.53
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
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'}

Analyze 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one?
The IUPAC name of 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one (CID 139215349) is 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one.
What is the SMILES notation for 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one?
The canonical SMILES for 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one is O=C1OCC2=C1Nc1ccc3c(c1C2c1cccc([N+](=O)[O-])c1)Cc1ccccc1-3.
What is the InChIKey of 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one?
The InChIKey is VIEYHGMKPOEYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4/c27-24-23-19(12-30-24)21(14-5-3-6-15(10-14)26(28)29)22-18-11-13-4-1-2-7-16(13)17(18)8-9-20(22)25-23/h1-10,21,25H,11-12H2.
What are the key properties of 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one?
3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one has a molecular weight of 396.40 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-6-oxa-9-azapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),4(8),11,14,16,18-heptaen-7-one is sourced from PubChem (CID 139215349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).