5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C25H21BrN2O4 — CID 3098972

IUPAC5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C25H21BrN2O4/c1-25(2)11-17-21-15-6-4-3-5-13(15)7-8-19(21)27-23(22(17)20(29)12-25)16-9-14(28(31)32)10-18(26)24(16)30/h3-10,23,27,30H,11-12H2,1-2H3
InChIKeyZRAUYOUENBKBGO-UHFFFAOYSA-N
MW493.36 g/mol
LogP6.53
Rot. Bonds2

About 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 3098972) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID3098972
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C25H21BrN2O4/c1-25(2)11-17-21-15-6-4-3-5-13(15)7-8-19(21)27-23(22(17)20(29)12-25)16-9-14(28(31)32)10-18(26)24(16)30/h3-10,23,27,30H,11-12H2,1-2H3
InChIKeyZRAUYOUENBKBGO-UHFFFAOYSA-N
XLogP6.53
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 3098972) is 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is ZRAUYOUENBKBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-25(2)11-17-21-15-6-4-3-5-13(15)7-8-19(21)27-23(22(17)20(29)12-25)16-9-14(28(31)32)10-18(26)24(16)30/h3-10,23,27,30H,11-12H2,1-2H3.
What are the key properties of 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 493.36 g/mol, XLogP of 6.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 3098972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).