1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol

C20H15NO4 — CID 21125620

IUPAC1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol
SMILESO=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCC(O)C4O
InChIInChI=1S/C20H15NO4/c22-17-8-6-12-13-4-5-14-16(21(24)25)7-3-10-1-2-11(19(13)18(10)14)9-15(12)20(17)23/h1-5,7,9,17,20,22-23H,6,8H2
InChIKeyQTNIXPKSIXWXPR-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.83
Rot. Bonds1

About 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol

1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol (PubChem CID 21125620) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol.

Molecular Properties

Compound Name1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol
PubChem CID21125620
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol
SMILESO=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCC(O)C4O
InChIInChI=1S/C20H15NO4/c22-17-8-6-12-13-4-5-14-16(21(24)25)7-3-10-1-2-11(19(13)18(10)14)9-15(12)20(17)23/h1-5,7,9,17,20,22-23H,6,8H2
InChIKeyQTNIXPKSIXWXPR-UHFFFAOYSA-N
XLogP3.83
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol?
The IUPAC name of 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol (CID 21125620) is 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol.
What is the SMILES notation for 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol?
The canonical SMILES for 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol is O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCC(O)C4O.
What is the InChIKey of 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol?
The InChIKey is QTNIXPKSIXWXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c22-17-8-6-12-13-4-5-14-16(21(24)25)7-3-10-1-2-11(19(13)18(10)14)9-15(12)20(17)23/h1-5,7,9,17,20,22-23H,6,8H2.
What are the key properties of 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol?
1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol has a molecular weight of 333.34 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol is sourced from PubChem (CID 21125620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).