9-benzyl-3,6-dinitrocarbazole

C19H13N3O4 — CID 5059102

IUPAC9-benzyl-3,6-dinitrocarbazole
SMILESO=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2Cc1ccccc1
InChIInChI=1S/C19H13N3O4/c23-21(24)14-6-8-18-16(10-14)17-11-15(22(25)26)7-9-19(17)20(18)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyRLMAEHHDDARVSK-UHFFFAOYSA-N
MW347.33 g/mol
LogP4.66
Rot. Bonds4

About 9-benzyl-3,6-dinitrocarbazole

9-benzyl-3,6-dinitrocarbazole (PubChem CID 5059102) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 9-benzyl-3,6-dinitrocarbazole.

Molecular Properties

Compound Name9-benzyl-3,6-dinitrocarbazole
PubChem CID5059102
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name9-benzyl-3,6-dinitrocarbazole
SMILESO=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2Cc1ccccc1
InChIInChI=1S/C19H13N3O4/c23-21(24)14-6-8-18-16(10-14)17-11-15(22(25)26)7-9-19(17)20(18)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyRLMAEHHDDARVSK-UHFFFAOYSA-N
XLogP4.66
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
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

10-benzyl-2-nitroacridin-9-one
CID 12751568
1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
1-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole
CID 170874219
1-benzyl-6-nitroquinoxalin-2-one
CID 170748666
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid
CID 12802770
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole
CID 159884874
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3,6-dinitrocarbazole?
The IUPAC name of 9-benzyl-3,6-dinitrocarbazole (CID 5059102) is 9-benzyl-3,6-dinitrocarbazole.
What is the SMILES notation for 9-benzyl-3,6-dinitrocarbazole?
The canonical SMILES for 9-benzyl-3,6-dinitrocarbazole is O=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3,6-dinitrocarbazole?
The InChIKey is RLMAEHHDDARVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4/c23-21(24)14-6-8-18-16(10-14)17-11-15(22(25)26)7-9-19(17)20(18)12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 9-benzyl-3,6-dinitrocarbazole?
9-benzyl-3,6-dinitrocarbazole has a molecular weight of 347.33 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3,6-dinitrocarbazole is sourced from PubChem (CID 5059102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).