3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one

C25H12N4O7 — CID 135818740

IUPAC3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one
SMILESO=C1c2ccccc2-c2c3c1cccc3cc1oc(O)c(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c21
InChIInChI=1S/C25H12N4O7/c30-24-17-6-2-1-5-16(17)21-20-12(4-3-7-18(20)24)8-19-22(21)23(25(31)36-19)27-26-13-9-14(28(32)33)11-15(10-13)29(34)35/h1-11,31H/b27-26+
InChIKeyVBQZVEZNAWXUAJ-CYYJNZCTSA-N
MW480.39 g/mol
LogP6.73
Rot. Bonds4

About 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one

3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one (PubChem CID 135818740) has the molecular formula C25H12N4O7 and a molecular weight of 480.39 g/mol. Its IUPAC name is 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one.

Molecular Properties

Compound Name3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one
PubChem CID135818740
Molecular FormulaC25H12N4O7
Molecular Weight480.39 g/mol
Exact Mass480.07
IUPAC Name3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one
SMILESO=C1c2ccccc2-c2c3c1cccc3cc1oc(O)c(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c21
InChIInChI=1S/C25H12N4O7/c30-24-17-6-2-1-5-16(17)21-20-12(4-3-7-18(20)24)8-19-22(21)23(25(31)36-19)27-26-13-9-14(28(32)33)11-15(10-13)29(34)35/h1-11,31H/b27-26+
InChIKeyVBQZVEZNAWXUAJ-CYYJNZCTSA-N
XLogP6.73
TPSA161.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one?
The IUPAC name of 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one (CID 135818740) is 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one.
What is the SMILES notation for 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one?
The canonical SMILES for 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one is O=C1c2ccccc2-c2c3c1cccc3cc1oc(O)c(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c21.
What is the InChIKey of 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one?
The InChIKey is VBQZVEZNAWXUAJ-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H12N4O7/c30-24-17-6-2-1-5-16(17)21-20-12(4-3-7-18(20)24)8-19-22(21)23(25(31)36-19)27-26-13-9-14(28(32)33)11-15(10-13)29(34)35/h1-11,31H/b27-26+.
What are the key properties of 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one?
3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one has a molecular weight of 480.39 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one is sourced from PubChem (CID 135818740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).