[3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone

C17H18N2O3 — CID 168983983

IUPAC[3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone
SMILESCN1CCc2c(cc([N+](=O)[O-])cc2C2=CC(=C=O)CCC2)C1
InChIInChI=1S/C17H18N2O3/c1-18-6-5-16-14(10-18)8-15(19(21)22)9-17(16)13-4-2-3-12(7-13)11-20/h7-9H,2-6,10H2,1H3
InChIKeyIDNUOXIPXLZDOJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.91
Rot. Bonds2

About [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone

[3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone (PubChem CID 168983983) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone.

Molecular Properties

Compound Name[3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone
PubChem CID168983983
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone
SMILESCN1CCc2c(cc([N+](=O)[O-])cc2C2=CC(=C=O)CCC2)C1
InChIInChI=1S/C17H18N2O3/c1-18-6-5-16-14(10-18)8-15(19(21)22)9-17(16)13-4-2-3-12(7-13)11-20/h7-9H,2-6,10H2,1H3
InChIKeyIDNUOXIPXLZDOJ-UHFFFAOYSA-N
XLogP2.91
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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 [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone?
The IUPAC name of [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone (CID 168983983) is [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone.
What is the SMILES notation for [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone?
The canonical SMILES for [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone is CN1CCc2c(cc([N+](=O)[O-])cc2C2=CC(=C=O)CCC2)C1.
What is the InChIKey of [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone?
The InChIKey is IDNUOXIPXLZDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-18-6-5-16-14(10-18)8-15(19(21)22)9-17(16)13-4-2-3-12(7-13)11-20/h7-9H,2-6,10H2,1H3.
What are the key properties of [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone?
[3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone has a molecular weight of 298.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-5-yl)cyclohex-2-en-1-ylidene]methanone is sourced from PubChem (CID 168983983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).