6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine

C16H16N4O3 — CID 140778445

IUPAC6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
SMILES[C-]#[N+]c1ccc2ncc([N+](=O)[O-])c(N[C@@H]3CCO[C@H](C)C3)c2c1
InChIInChI=1S/C16H16N4O3/c1-10-7-12(5-6-23-10)19-16-13-8-11(17-2)3-4-14(13)18-9-15(16)20(21)22/h3-4,8-10,12H,5-7H2,1H3,(H,18,19)/t10-,12-/m1/s1
InChIKeyFFQXNPGLEVGMEV-ZYHUDNBSSA-N
MW312.33 g/mol
LogP3.67
Rot. Bonds3

About 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine

6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine (PubChem CID 140778445) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
PubChem CID140778445
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
SMILES[C-]#[N+]c1ccc2ncc([N+](=O)[O-])c(N[C@@H]3CCO[C@H](C)C3)c2c1
InChIInChI=1S/C16H16N4O3/c1-10-7-12(5-6-23-10)19-16-13-8-11(17-2)3-4-14(13)18-9-15(16)20(21)22/h3-4,8-10,12H,5-7H2,1H3,(H,18,19)/t10-,12-/m1/s1
InChIKeyFFQXNPGLEVGMEV-ZYHUDNBSSA-N
XLogP3.67
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 126666776
6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
CID 159342407
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine
CID 103964750
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528
4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
CID 103889115
2-chloro-N-[6-cyano-4-[[(2R,4R)-2-methyloxan-4-yl]amino]quinolin-3-yl]acetamide
CID 170338197
N-(1-methylpyrrolidin-3-yl)-3-nitroquinolin-4-amine
CID 103964018
6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
CID 159342406
N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine
CID 107334492
N-cyclohex-3-en-1-yl-3-nitroquinolin-4-amine
CID 103964104
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine (CID 140778445) is 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine is [C-]#[N+]c1ccc2ncc([N+](=O)[O-])c(N[C@@H]3CCO[C@H](C)C3)c2c1.
What is the InChIKey of 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
The InChIKey is FFQXNPGLEVGMEV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10-7-12(5-6-23-10)19-16-13-8-11(17-2)3-4-14(13)18-9-15(16)20(21)22/h3-4,8-10,12H,5-7H2,1H3,(H,18,19)/t10-,12-/m1/s1.
What are the key properties of 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine has a molecular weight of 312.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 140778445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).