3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one

C12H16N2O3 — CID 139490103

IUPAC3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESCC(C)C1CCc2[nH]c(=O)c([N+](=O)[O-])cc2C1
InChIInChI=1S/C12H16N2O3/c1-7(2)8-3-4-10-9(5-8)6-11(14(16)17)12(15)13-10/h6-8H,3-5H2,1-2H3,(H,13,15)
InChIKeyVCCYJTOHHZYPSZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.04
Rot. Bonds2

About 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one

3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one (PubChem CID 139490103) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one
PubChem CID139490103
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESCC(C)C1CCc2[nH]c(=O)c([N+](=O)[O-])cc2C1
InChIInChI=1S/C12H16N2O3/c1-7(2)8-3-4-10-9(5-8)6-11(14(16)17)12(15)13-10/h6-8H,3-5H2,1-2H3,(H,13,15)
InChIKeyVCCYJTOHHZYPSZ-UHFFFAOYSA-N
XLogP2.04
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.04
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 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one (CID 139490103) is 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one is CC(C)C1CCc2[nH]c(=O)c([N+](=O)[O-])cc2C1.
What is the InChIKey of 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The InChIKey is VCCYJTOHHZYPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(2)8-3-4-10-9(5-8)6-11(14(16)17)12(15)13-10/h6-8H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one?
3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 139490103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).