7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid

C25H16Cl2N2O5 — CID 10117509

IUPAC7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1Nc1cc3cccc(CCc4ccc(Cl)c(Cl)c4)c3cc1O2
InChIInChI=1S/C25H16Cl2N2O5/c26-19-7-5-13(8-20(19)27)4-6-14-2-1-3-15-9-21-22(12-17(14)15)34-23-11-16(29(32)33)10-18(25(30)31)24(23)28-21/h1-3,5,7-12,28H,4,6H2,(H,30,31)
InChIKeySUAFWIRCKWPFIX-UHFFFAOYSA-N
MW495.32 g/mol
LogP7.39
Rot. Bonds5

About 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid

7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid (PubChem CID 10117509) has the molecular formula C25H16Cl2N2O5 and a molecular weight of 495.32 g/mol. Its IUPAC name is 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid
PubChem CID10117509
Molecular FormulaC25H16Cl2N2O5
Molecular Weight495.32 g/mol
Exact Mass494.04
IUPAC Name7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1Nc1cc3cccc(CCc4ccc(Cl)c(Cl)c4)c3cc1O2
InChIInChI=1S/C25H16Cl2N2O5/c26-19-7-5-13(8-20(19)27)4-6-14-2-1-3-15-9-21-22(12-17(14)15)34-23-11-16(29(32)33)10-18(25(30)31)24(23)28-21/h1-3,5,7-12,28H,4,6H2,(H,30,31)
InChIKeySUAFWIRCKWPFIX-UHFFFAOYSA-N
XLogP7.39
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.32
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10221728
7-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10110654
2-(3-nitro-10H-phenoxazin-1-yl)acetic acid
CID 142417168
8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid
CID 10203191
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 141032052
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269852
8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031846
CID 161054765
CID 161054765
1-chloro-6-nitronaphthalene
CID 25003184
9-chloro-10H-phenoxazine-1-carboxylic acid
CID 151951306
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid?
The IUPAC name of 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid (CID 10117509) is 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid.
What is the SMILES notation for 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid?
The canonical SMILES for 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2c1Nc1cc3cccc(CCc4ccc(Cl)c(Cl)c4)c3cc1O2.
What is the InChIKey of 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid?
The InChIKey is SUAFWIRCKWPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2O5/c26-19-7-5-13(8-20(19)27)4-6-14-2-1-3-15-9-21-22(12-17(14)15)34-23-11-16(29(32)33)10-18(25(30)31)24(23)28-21/h1-3,5,7-12,28H,4,6H2,(H,30,31).
What are the key properties of 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid?
7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid has a molecular weight of 495.32 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid is sourced from PubChem (CID 10117509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).