(5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate

C17H16N2O5 — CID 14662737

IUPAC(5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate
SMILESCCOC(=O)Oc1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1
InChIInChI=1S/C17H16N2O5/c1-4-23-17(20)24-11-5-6-13-12(8-11)15-10(3)14(19(21)22)7-9(2)16(15)18-13/h5-8,18H,4H2,1-3H3
InChIKeyBJCCZZHUMWQVEC-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.38
Rot. Bonds3

About (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate

(5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate (PubChem CID 14662737) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate.

Molecular Properties

Compound Name(5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate
PubChem CID14662737
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate
SMILESCCOC(=O)Oc1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1
InChIInChI=1S/C17H16N2O5/c1-4-23-17(20)24-11-5-6-13-12(8-11)15-10(3)14(19(21)22)7-9(2)16(15)18-13/h5-8,18H,4H2,1-3H3
InChIKeyBJCCZZHUMWQVEC-UHFFFAOYSA-N
XLogP4.38
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10-tetramethyl-2,8-dinitro-5,11-dihydroindolo[3,2-b]carbazole
CID 134924795
(Z)-1-(5,8-dimethyl-6-nitro-9H-carbazol-3-yl)ethylidenehydrazine
CID 6078917
6-bromo-1,4-dimethyl-3-nitro-9H-carbazole;6-bromo-9-ethyl-1,4-dimethyl-3-nitrocarbazole
CID 160511075
ethyl [4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
CID 67871137
(3,4-dimethylphenyl) ethyl carbonate
CID 19704470
ethyl [4-(methoxymethyl)-6-(2-methyl-4-nitrophenoxy)-9H-pyrido[3,4-b]indol-3-yl] carbonate
CID 67870868
N-(6-methoxy-1,4-dimethyl-9H-carbazol-3-yl)-N-oxidohydroxylamine
CID 21142512
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402
N-hydroxy-6-methoxy-1,4-dimethyl-9H-carbazol-3-amine oxide
CID 21142511
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650

Frequently Asked Questions

What is the IUPAC name of (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate?
The IUPAC name of (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate (CID 14662737) is (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate.
What is the SMILES notation for (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate?
The canonical SMILES for (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate is CCOC(=O)Oc1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1.
What is the InChIKey of (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate?
The InChIKey is BJCCZZHUMWQVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-4-23-17(20)24-11-5-6-13-12(8-11)15-10(3)14(19(21)22)7-9(2)16(15)18-13/h5-8,18H,4H2,1-3H3.
What are the key properties of (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate?
(5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate has a molecular weight of 328.32 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate is sourced from PubChem (CID 14662737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).