(2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine

C12H16N2O2 — CID 163497210

IUPAC(2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine
SMILESCC1c2ccccc2C(CN)([N+](=O)[O-])C1C
InChIInChI=1S/C12H16N2O2/c1-8-9(2)12(7-13,14(15)16)11-6-4-3-5-10(8)11/h3-6,8-9H,7,13H2,1-2H3
InChIKeyWUVKRQBBBWCKLB-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.87
Rot. Bonds2

About (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine

(2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine (PubChem CID 163497210) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine.

Molecular Properties

Compound Name(2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine
PubChem CID163497210
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine
SMILESCC1c2ccccc2C(CN)([N+](=O)[O-])C1C
InChIInChI=1S/C12H16N2O2/c1-8-9(2)12(7-13,14(15)16)11-6-4-3-5-10(8)11/h3-6,8-9H,7,13H2,1-2H3
InChIKeyWUVKRQBBBWCKLB-UHFFFAOYSA-N
XLogP1.87
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
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 (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine?
The IUPAC name of (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine (CID 163497210) is (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine.
What is the SMILES notation for (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine?
The canonical SMILES for (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine is CC1c2ccccc2C(CN)([N+](=O)[O-])C1C.
What is the InChIKey of (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine?
The InChIKey is WUVKRQBBBWCKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-9(2)12(7-13,14(15)16)11-6-4-3-5-10(8)11/h3-6,8-9H,7,13H2,1-2H3.
What are the key properties of (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine?
(2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine has a molecular weight of 220.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1-nitro-2,3-dihydroinden-1-yl)methanamine is sourced from PubChem (CID 163497210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).