ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile

C14H15N3O4 — CID 144800132

IUPACethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
SMILESCC.CCOc1cc2[nH]cc(C#N)c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4.C2H6/c1-2-19-11-4-9-8(3-10(11)15(17)18)12(16)7(5-13)6-14-9;1-2/h3-4,6H,2H2,1H3,(H,14,16);1-2H3
InChIKeyDMTTYCSEMIINKF-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.73
Rot. Bonds3

About ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile

ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile (PubChem CID 144800132) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Nameethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
PubChem CID144800132
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
SMILESCC.CCOc1cc2[nH]cc(C#N)c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4.C2H6/c1-2-19-11-4-9-8(3-10(11)15(17)18)12(16)7(5-13)6-14-9;1-2/h3-4,6H,2H2,1H3,(H,14,16);1-2H3
InChIKeyDMTTYCSEMIINKF-UHFFFAOYSA-N
XLogP2.73
TPSA109.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.73
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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Related Compounds

7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
CID 141215557
3-bromo-6,7-diethoxy-1H-quinolin-4-one
CID 114759296
6,7-diethoxy-3-iodo-1H-quinolin-4-one
CID 102614933
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one
CID 164853282
7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile
CID 70114860
4-chloro-7-ethoxy-6-nitroquinazoline
CID 86727276
ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate
CID 70024445
2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
CID 168543300
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
2-butoxy-5-methoxy-4-nitrobenzonitrile
CID 151778779
2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
CID 112756923

Frequently Asked Questions

What is the IUPAC name of ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile?
The IUPAC name of ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile (CID 144800132) is ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile.
What is the SMILES notation for ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile?
The canonical SMILES for ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile is CC.CCOc1cc2[nH]cc(C#N)c(=O)c2cc1[N+](=O)[O-].
What is the InChIKey of ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile?
The InChIKey is DMTTYCSEMIINKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4.C2H6/c1-2-19-11-4-9-8(3-10(11)15(17)18)12(16)7(5-13)6-14-9;1-2/h3-4,6H,2H2,1H3,(H,14,16);1-2H3.
What are the key properties of ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile?
ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile has a molecular weight of 289.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 144800132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).