(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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Related Compounds

9,9,10-trimethyl-2-nitroacridine
CID 53253608
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone
CID 68676361
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
1-methyl-6-nitro-2,3-dihydroindazole
CID 67278398
1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
CID 7336078
1,2,2,4,4-pentamethyl-6-nitro-3-prop-1-en-2-yl-3H-quinoline
CID 153455142
4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine
CID 164970091
5,10-dimethyl-2,8-dinitrophenophosphazinine
CID 71370251
1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206041
6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
CID 118499467

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).