3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole

C15H11N3O5 — CID 7038016

IUPAC3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
SMILESO=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2C[C@@H]1CO1
InChIInChI=1S/C15H11N3O5/c19-17(20)9-1-3-14-12(5-9)13-6-10(18(21)22)2-4-15(13)16(14)7-11-8-23-11/h1-6,11H,7-8H2/t11-/m1/s1
InChIKeyUQYBJOCNWSELRR-LLVKDONJSA-N
MW313.27 g/mol
LogP3.01
Rot. Bonds4

About 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole

3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole (PubChem CID 7038016) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole.

Molecular Properties

Compound Name3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
PubChem CID7038016
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
SMILESO=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2C[C@@H]1CO1
InChIInChI=1S/C15H11N3O5/c19-17(20)9-1-3-14-12(5-9)13-6-10(18(21)22)2-4-15(13)16(14)7-11-8-23-11/h1-6,11H,7-8H2/t11-/m1/s1
InChIKeyUQYBJOCNWSELRR-LLVKDONJSA-N
XLogP3.01
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.01
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
9-benzyl-3,6-dinitrocarbazole
CID 5059102
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
CID 45381225
4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one
CID 21327508
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
9-ethyl-3-methyl-6-nitro-[1,3]oxazino[6,5-b]indole-2,4-dione
CID 15145302
9-methoxy-3,6-dinitrocarbazole
CID 155908521
trimethyl-[3-(3-nitrocarbazol-9-yl)propyl]silane
CID 174964795
6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one
CID 21327512
5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole
CID 76850736

Frequently Asked Questions

What is the IUPAC name of 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole?
The IUPAC name of 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole (CID 7038016) is 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole.
What is the SMILES notation for 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole?
The canonical SMILES for 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole is O=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2C[C@@H]1CO1.
What is the InChIKey of 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole?
The InChIKey is UQYBJOCNWSELRR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-17(20)9-1-3-14-12(5-9)13-6-10(18(21)22)2-4-15(13)16(14)7-11-8-23-11/h1-6,11H,7-8H2/t11-/m1/s1.
What are the key properties of 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole?
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole has a molecular weight of 313.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole is sourced from PubChem (CID 7038016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).