2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile

C14H14N4O3 — CID 133434507

IUPAC2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCC[C@@H](CO)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H14N4O3/c1-2-10(8-19)16-14-5-9(7-15)12-6-11(18(20)21)3-4-13(12)17-14/h3-6,10,19H,2,8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyXXXUGCHJXYXAFH-JTQLQIEISA-N
MW286.29 g/mol
LogP2.20
Rot. Bonds5

About 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile

2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133434507) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
PubChem CID133434507
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCC[C@@H](CO)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H14N4O3/c1-2-10(8-19)16-14-5-9(7-15)12-6-11(18(20)21)3-4-13(12)17-14/h3-6,10,19H,2,8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyXXXUGCHJXYXAFH-JTQLQIEISA-N
XLogP2.20
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile
CID 133434714
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125
(2S)-2-[(5-nitro-2-pyridinyl)amino]butan-1-ol
CID 28852088
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133319514
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile (CID 133434507) is 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile is CC[C@@H](CO)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is XXXUGCHJXYXAFH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N4O3/c1-2-10(8-19)16-14-5-9(7-15)12-6-11(18(20)21)3-4-13(12)17-14/h3-6,10,19H,2,8H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile?
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 286.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133434507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).