2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile

C17H14N4O4 — CID 133323786

IUPAC2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCC(O)(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)c1ccco1
InChIInChI=1S/C17H14N4O4/c1-17(22,15-3-2-6-25-15)10-19-16-7-11(9-18)13-8-12(21(23)24)4-5-14(13)20-16/h2-8,22H,10H2,1H3,(H,19,20)
InChIKeyRDDWKYGMLFWCRJ-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.93
Rot. Bonds5

About 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile

2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133323786) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile
PubChem CID133323786
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCC(O)(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)c1ccco1
InChIInChI=1S/C17H14N4O4/c1-17(22,15-3-2-6-25-15)10-19-16-7-11(9-18)13-8-12(21(23)24)4-5-14(13)20-16/h2-8,22H,10H2,1H3,(H,19,20)
InChIKeyRDDWKYGMLFWCRJ-UHFFFAOYSA-N
XLogP2.93
TPSA125.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
N-[2-(furan-2-yl)-2-hydroxypropyl]-4-nitrobenzamide
CID 111482013
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
2-(furan-2-yl)-1-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133323722
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121085993
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile (CID 133323786) is 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile is CC(O)(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)c1ccco1.
What is the InChIKey of 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is RDDWKYGMLFWCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-17(22,15-3-2-6-25-15)10-19-16-7-11(9-18)13-8-12(21(23)24)4-5-14(13)20-16/h2-8,22H,10H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile?
2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 338.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133323786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).