N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine

C13H14N4O2 — CID 2811041

IUPACN-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NC1Cc2ccccc2C1
InChIInChI=1S/C13H14N4O2/c1-16-8-14-12(17(18)19)13(16)15-11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11,15H,6-7H2,1H3
InChIKeySVVXGHGLHFKJCD-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.91
Rot. Bonds3

About N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine

N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine (PubChem CID 2811041) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine
PubChem CID2811041
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NC1Cc2ccccc2C1
InChIInChI=1S/C13H14N4O2/c1-16-8-14-12(17(18)19)13(16)15-11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11,15H,6-7H2,1H3
InChIKeySVVXGHGLHFKJCD-UHFFFAOYSA-N
XLogP1.91
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.91
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine (CID 2811041) is N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NC1Cc2ccccc2C1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is SVVXGHGLHFKJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-16-8-14-12(17(18)19)13(16)15-11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11,15H,6-7H2,1H3.
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine?
N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 258.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 2811041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).