4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile

C23H14N4O4 — CID 155519319

IUPAC4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)[nH]c3c2ccc2ccccc23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14N4O4/c24-11-17-18(13-5-8-14(9-6-13)27(29)30)19-21(31-22(17)25)16-10-7-12-3-1-2-4-15(12)20(16)26-23(19)28/h1-10,18H,25H2,(H,26,28)
InChIKeyPMURDSMZDQYYJA-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.81
Rot. Bonds2

About 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile

4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile (PubChem CID 155519319) has the molecular formula C23H14N4O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
PubChem CID155519319
Molecular FormulaC23H14N4O4
Molecular Weight410.39 g/mol
Exact Mass410.10
IUPAC Name4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)[nH]c3c2ccc2ccccc23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14N4O4/c24-11-17-18(13-5-8-14(9-6-13)27(29)30)19-21(31-22(17)25)16-10-7-12-3-1-2-4-15(12)20(16)26-23(19)28/h1-10,18H,25H2,(H,26,28)
InChIKeyPMURDSMZDQYYJA-UHFFFAOYSA-N
XLogP3.81
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile?
The IUPAC name of 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile (CID 155519319) is 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile?
The canonical SMILES for 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile is N#CC1=C(N)Oc2c(c(=O)[nH]c3c2ccc2ccccc23)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile?
The InChIKey is PMURDSMZDQYYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O4/c24-11-17-18(13-5-8-14(9-6-13)27(29)30)19-21(31-22(17)25)16-10-7-12-3-1-2-4-15(12)20(16)26-23(19)28/h1-10,18H,25H2,(H,26,28).
What are the key properties of 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile?
4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile has a molecular weight of 410.39 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile is sourced from PubChem (CID 155519319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).