2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile

C12H8IN3O3 — CID 71320040

IUPAC2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile
SMILESCc1ccc2c([N+](=O)[O-])cc(I)c(OCC#N)c2n1
InChIInChI=1S/C12H8IN3O3/c1-7-2-3-8-10(16(17)18)6-9(13)12(11(8)15-7)19-5-4-14/h2-3,6H,5H2,1H3
InChIKeyFPWGEISSNGOKRL-UHFFFAOYSA-N
MW369.12 g/mol
LogP2.96
Rot. Bonds3

About 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile

2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile (PubChem CID 71320040) has the molecular formula C12H8IN3O3 and a molecular weight of 369.12 g/mol. Its IUPAC name is 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile.

Molecular Properties

Compound Name2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile
PubChem CID71320040
Molecular FormulaC12H8IN3O3
Molecular Weight369.12 g/mol
Exact Mass368.96
IUPAC Name2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile
SMILESCc1ccc2c([N+](=O)[O-])cc(I)c(OCC#N)c2n1
InChIInChI=1S/C12H8IN3O3/c1-7-2-3-8-10(16(17)18)6-9(13)12(11(8)15-7)19-5-4-14/h2-3,6H,5H2,1H3
InChIKeyFPWGEISSNGOKRL-UHFFFAOYSA-N
XLogP2.96
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.12
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-nitroquinolin-8-amine
CID 114289442
5,6-dichloro-2-methyl-8-nitroquinoline
CID 138490128
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
2,4,8-trimethyl-7-nitroquinoline
CID 71342477
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
2-ethoxy-6-methyl-3-nitropyridine
CID 133057492
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
2,4-dimethyl-8,9-dinitrobenzo[h]quinoline
CID 21159480
3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 81132260

Frequently Asked Questions

What is the IUPAC name of 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile?
The IUPAC name of 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile (CID 71320040) is 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile.
What is the SMILES notation for 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile?
The canonical SMILES for 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile is Cc1ccc2c([N+](=O)[O-])cc(I)c(OCC#N)c2n1.
What is the InChIKey of 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile?
The InChIKey is FPWGEISSNGOKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8IN3O3/c1-7-2-3-8-10(16(17)18)6-9(13)12(11(8)15-7)19-5-4-14/h2-3,6H,5H2,1H3.
What are the key properties of 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile?
2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile has a molecular weight of 369.12 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-iodo-2-methyl-5-nitroquinolin-8-yl)oxyacetonitrile is sourced from PubChem (CID 71320040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).