3,7-dichloro-10-methyl-1-nitrophenoxazine

C13H8Cl2N2O3 — CID 12569078

IUPAC3,7-dichloro-10-methyl-1-nitrophenoxazine
SMILESCN1c2ccc(Cl)cc2Oc2cc(Cl)cc([N+](=O)[O-])c21
InChIInChI=1S/C13H8Cl2N2O3/c1-16-9-3-2-7(14)5-11(9)20-12-6-8(15)4-10(13(12)16)17(18)19/h2-6H,1H3
InChIKeyYAMOKBULMSALAZ-UHFFFAOYSA-N
MW311.12 g/mol
LogP4.78
Rot. Bonds1

About 3,7-dichloro-10-methyl-1-nitrophenoxazine

3,7-dichloro-10-methyl-1-nitrophenoxazine (PubChem CID 12569078) has the molecular formula C13H8Cl2N2O3 and a molecular weight of 311.12 g/mol. Its IUPAC name is 3,7-dichloro-10-methyl-1-nitrophenoxazine.

Molecular Properties

Compound Name3,7-dichloro-10-methyl-1-nitrophenoxazine
PubChem CID12569078
Molecular FormulaC13H8Cl2N2O3
Molecular Weight311.12 g/mol
Exact Mass309.99
IUPAC Name3,7-dichloro-10-methyl-1-nitrophenoxazine
SMILESCN1c2ccc(Cl)cc2Oc2cc(Cl)cc([N+](=O)[O-])c21
InChIInChI=1S/C13H8Cl2N2O3/c1-16-9-3-2-7(14)5-11(9)20-12-6-8(15)4-10(13(12)16)17(18)19/h2-6H,1H3
InChIKeyYAMOKBULMSALAZ-UHFFFAOYSA-N
XLogP4.78
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 54.78
H-Bond Donors ≤ 50
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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Related Compounds

3-chloro-1-nitrodibenzo-p-dioxin
CID 840340
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]-trimethylsilane
CID 162758143
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
4-chloro-2,6-dinitrophenolate
CID 36690453
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole
CID 81444786
1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
CID 81444368
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
4-chloro-2-nitroaniline
CID 6979

Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-10-methyl-1-nitrophenoxazine?
The IUPAC name of 3,7-dichloro-10-methyl-1-nitrophenoxazine (CID 12569078) is 3,7-dichloro-10-methyl-1-nitrophenoxazine.
What is the SMILES notation for 3,7-dichloro-10-methyl-1-nitrophenoxazine?
The canonical SMILES for 3,7-dichloro-10-methyl-1-nitrophenoxazine is CN1c2ccc(Cl)cc2Oc2cc(Cl)cc([N+](=O)[O-])c21.
What is the InChIKey of 3,7-dichloro-10-methyl-1-nitrophenoxazine?
The InChIKey is YAMOKBULMSALAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O3/c1-16-9-3-2-7(14)5-11(9)20-12-6-8(15)4-10(13(12)16)17(18)19/h2-6H,1H3.
What are the key properties of 3,7-dichloro-10-methyl-1-nitrophenoxazine?
3,7-dichloro-10-methyl-1-nitrophenoxazine has a molecular weight of 311.12 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-10-methyl-1-nitrophenoxazine is sourced from PubChem (CID 12569078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).