6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine

C16H18ClN3O3 — CID 159342407

IUPAC6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
SMILESCC[C@@H]1C[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)CCO1
InChIInChI=1S/C16H18ClN3O3/c1-2-12-8-11(5-6-23-12)19-16-13-7-10(17)3-4-14(13)18-9-15(16)20(21)22/h3-4,7,9,11-12H,2,5-6,8H2,1H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyGMMJVPXZMGVDEX-VXGBXAGGSA-N
MW335.79 g/mol
LogP4.17
Rot. Bonds4

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

6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine (PubChem CID 159342407) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
PubChem CID159342407
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
SMILESCC[C@@H]1C[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)CCO1
InChIInChI=1S/C16H18ClN3O3/c1-2-12-8-11(5-6-23-12)19-16-13-7-10(17)3-4-14(13)18-9-15(16)20(21)22/h3-4,7,9,11-12H,2,5-6,8H2,1H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyGMMJVPXZMGVDEX-VXGBXAGGSA-N
XLogP4.17
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine (CID 159342407) is 6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine is CC[C@@H]1C[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)CCO1.
What is the InChIKey of 6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine?
The InChIKey is GMMJVPXZMGVDEX-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-2-12-8-11(5-6-23-12)19-16-13-7-10(17)3-4-14(13)18-9-15(16)20(21)22/h3-4,7,9,11-12H,2,5-6,8H2,1H3,(H,18,19)/t11-,12-/m1/s1.
What are the key properties of 6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine?
6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine has a molecular weight of 335.79 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 159342407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).