N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine

C19H19N3O2 — CID 563391

IUPACN-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3NCc1ccccc1
InChIInChI=1S/C19H19N3O2/c23-22(24)14-9-10-17-16(11-14)15-7-4-8-18(19(15)21-17)20-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,18,20-21H,4,7-8,12H2
InChIKeyZBKRFVVVGSFJGF-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.24
Rot. Bonds4

About N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine

N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine (PubChem CID 563391) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

Molecular Properties

Compound NameN-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
PubChem CID563391
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3NCc1ccccc1
InChIInChI=1S/C19H19N3O2/c23-22(24)14-9-10-17-16(11-14)15-7-4-8-18(19(15)21-17)20-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,18,20-21H,4,7-8,12H2
InChIKeyZBKRFVVVGSFJGF-UHFFFAOYSA-N
XLogP4.24
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The IUPAC name of N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine (CID 563391) is N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine.
What is the SMILES notation for N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The canonical SMILES for N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine is O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3NCc1ccccc1.
What is the InChIKey of N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The InChIKey is ZBKRFVVVGSFJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c23-22(24)14-9-10-17-16(11-14)15-7-4-8-18(19(15)21-17)20-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,18,20-21H,4,7-8,12H2.
What are the key properties of N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine has a molecular weight of 321.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine is sourced from PubChem (CID 563391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).