2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone

C20H13N3O5 — CID 23932157

IUPAC2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
SMILESO=C(Cn1c2ccc([N+](=O)[O-])cc2c2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C20H13N3O5/c24-20(13-4-2-1-3-5-13)12-21-18-8-6-14(22(25)26)10-16(18)17-11-15(23(27)28)7-9-19(17)21/h1-11H,12H2
InChIKeyKWIJGUZBKGUUPE-UHFFFAOYSA-N
MW375.34 g/mol
LogP4.49
Rot. Bonds5

About 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone

2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone (PubChem CID 23932157) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
PubChem CID23932157
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
SMILESO=C(Cn1c2ccc([N+](=O)[O-])cc2c2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C20H13N3O5/c24-20(13-4-2-1-3-5-13)12-21-18-8-6-14(22(25)26)10-16(18)17-11-15(23(27)28)7-9-19(17)21/h1-11H,12H2
InChIKeyKWIJGUZBKGUUPE-UHFFFAOYSA-N
XLogP4.49
TPSA108.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-benzyl-3,6-dinitrocarbazole
CID 5059102
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
3-nitro-9-(prop-2-enoxymethyl)carbazole
CID 12067576
1-methyl-6,8-dinitro-4-phenacylquinolin-2-one
CID 11326075
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
10-benzyl-2-nitroacridin-9-one
CID 12751568
acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
CID 70182591
2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 11575050
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone?
The IUPAC name of 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone (CID 23932157) is 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone?
The canonical SMILES for 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone is O=C(Cn1c2ccc([N+](=O)[O-])cc2c2cc([N+](=O)[O-])ccc21)c1ccccc1.
What is the InChIKey of 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone?
The InChIKey is KWIJGUZBKGUUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5/c24-20(13-4-2-1-3-5-13)12-21-18-8-6-14(22(25)26)10-16(18)17-11-15(23(27)28)7-9-19(17)21/h1-11H,12H2.
What are the key properties of 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone?
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone has a molecular weight of 375.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone is sourced from PubChem (CID 23932157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).