2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile

C15H16N4O3 — CID 133317091

IUPAC2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
SMILESCOCCCCNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C15H16N4O3/c1-22-7-3-2-6-17-15-8-11(10-16)13-9-12(19(20)21)4-5-14(13)18-15/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyWVODBZFESJBHFX-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.85
Rot. Bonds7

About 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile

2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile (PubChem CID 133317091) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
PubChem CID133317091
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
SMILESCOCCCCNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C15H16N4O3/c1-22-7-3-2-6-17-15-8-11(10-16)13-9-12(19(20)21)4-5-14(13)18-15/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyWVODBZFESJBHFX-UHFFFAOYSA-N
XLogP2.85
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310462
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125
2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
CID 133318535
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133319514

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile (CID 133317091) is 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile is COCCCCNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile?
The InChIKey is WVODBZFESJBHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-22-7-3-2-6-17-15-8-11(10-16)13-9-12(19(20)21)4-5-14(13)18-15/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile?
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile has a molecular weight of 300.32 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133317091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).