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

C18H18N4O3 — CID 133473613

IUPAC2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCOC(C3CC3)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N4O3/c19-10-12-7-18(20-13-5-6-25-17(8-13)11-1-2-11)21-16-4-3-14(22(23)24)9-15(12)16/h3-4,7,9,11,13,17H,1-2,5-6,8H2,(H,20,21)
InChIKeySCZDSVOCYXOEBM-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.38
Rot. Bonds4

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

2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133473613) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile
PubChem CID133473613
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCOC(C3CC3)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N4O3/c19-10-12-7-18(20-13-5-6-25-17(8-13)11-1-2-11)21-16-4-3-14(22(23)24)9-15(12)16/h3-4,7,9,11,13,17H,1-2,5-6,8H2,(H,20,21)
InChIKeySCZDSVOCYXOEBM-UHFFFAOYSA-N
XLogP3.38
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-cyclopropyloxan-4-yl)-6-nitroquinolin-2-amine
CID 133473708
N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine
CID 133473539
2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 100894404
6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile
CID 133377952
6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
CID 133328242
6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile
CID 133439483
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-[(4-cyclopropylmorpholin-2-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133320213
2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133330073
6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile
CID 133404584
N-(2-cyclopropyloxan-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 133473587
4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133317649

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile (CID 133473613) is 2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile is N#Cc1cc(NC2CCOC(C3CC3)C2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is SCZDSVOCYXOEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c19-10-12-7-18(20-13-5-6-25-17(8-13)11-1-2-11)21-16-4-3-14(22(23)24)9-15(12)16/h3-4,7,9,11,13,17H,1-2,5-6,8H2,(H,20,21).
What are the key properties of 2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile?
2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133473613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).