3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one

C18H15N3O4 — CID 118735926

IUPAC3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one
SMILESO=C1NC2=C(CCc3c2cccc3[N+](=O)[O-])CN1c1ccccc1O
InChIInChI=1S/C18H15N3O4/c22-16-7-2-1-5-15(16)20-10-11-8-9-12-13(17(11)19-18(20)23)4-3-6-14(12)21(24)25/h1-7,22H,8-10H2,(H,19,23)
InChIKeyRBTWKWYDDCNDFU-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.19
Rot. Bonds2

About 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one

3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one (PubChem CID 118735926) has the molecular formula C18H15N3O4 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one
PubChem CID118735926
Molecular FormulaC18H15N3O4
Molecular Weight337.33 g/mol
Exact Mass337.11
IUPAC Name3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one
SMILESO=C1NC2=C(CCc3c2cccc3[N+](=O)[O-])CN1c1ccccc1O
InChIInChI=1S/C18H15N3O4/c22-16-7-2-1-5-15(16)20-10-11-8-9-12-13(17(11)19-18(20)23)4-3-6-14(12)21(24)25/h1-7,22H,8-10H2,(H,19,23)
InChIKeyRBTWKWYDDCNDFU-UHFFFAOYSA-N
XLogP3.19
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one?
The IUPAC name of 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one (CID 118735926) is 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one is O=C1NC2=C(CCc3c2cccc3[N+](=O)[O-])CN1c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one?
The InChIKey is RBTWKWYDDCNDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-16-7-2-1-5-15(16)20-10-11-8-9-12-13(17(11)19-18(20)23)4-3-6-14(12)21(24)25/h1-7,22H,8-10H2,(H,19,23).
What are the key properties of 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one?
3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one has a molecular weight of 337.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-7-nitro-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-one is sourced from PubChem (CID 118735926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).