(4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole

C14H16N2O2 — CID 124578333

IUPAC(4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole
SMILESCN1C2=CCCC[C@]2(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O2/c1-14-8-4-3-5-13(14)15(2)12-7-6-10(16(17)18)9-11(12)14/h5-7,9H,3-4,8H2,1-2H3/t14-/m1/s1
InChIKeyHHURANSYYXGWMM-CQSZACIVSA-N
MW244.29 g/mol
LogP3.37
Rot. Bonds1

About (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole

(4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole (PubChem CID 124578333) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole.

Molecular Properties

Compound Name(4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole
PubChem CID124578333
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole
SMILESCN1C2=CCCC[C@]2(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O2/c1-14-8-4-3-5-13(14)15(2)12-7-6-10(16(17)18)9-11(12)14/h5-7,9H,3-4,8H2,1-2H3/t14-/m1/s1
InChIKeyHHURANSYYXGWMM-CQSZACIVSA-N
XLogP3.37
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole?
The IUPAC name of (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole (CID 124578333) is (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole.
What is the SMILES notation for (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole?
The canonical SMILES for (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole is CN1C2=CCCC[C@]2(C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole?
The InChIKey is HHURANSYYXGWMM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14-8-4-3-5-13(14)15(2)12-7-6-10(16(17)18)9-11(12)14/h5-7,9H,3-4,8H2,1-2H3/t14-/m1/s1.
What are the key properties of (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole?
(4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole has a molecular weight of 244.29 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a,9-dimethyl-6-nitro-3,4-dihydro-2H-carbazole is sourced from PubChem (CID 124578333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).