N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine

C13H15N3O4 — CID 107390120

IUPACN-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
SMILESCOC(CNc1ccc([N+](=O)[O-])c2ncccc12)OC
InChIInChI=1S/C13H15N3O4/c1-19-12(20-2)8-15-10-5-6-11(16(17)18)13-9(10)4-3-7-14-13/h3-7,12,15H,8H2,1-2H3
InChIKeyPCHHSSVRMWBBNX-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.17
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine

N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine (PubChem CID 107390120) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
PubChem CID107390120
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
SMILESCOC(CNc1ccc([N+](=O)[O-])c2ncccc12)OC
InChIInChI=1S/C13H15N3O4/c1-19-12(20-2)8-15-10-5-6-11(16(17)18)13-9(10)4-3-7-14-13/h3-7,12,15H,8H2,1-2H3
InChIKeyPCHHSSVRMWBBNX-UHFFFAOYSA-N
XLogP2.17
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-(3-methoxypropyl)-8-nitroquinolin-5-amine
CID 43386307
2-hydroxy-3-[(8-nitroquinolin-5-yl)amino]propanamide
CID 106170758
1-[2-[(8-nitroquinolin-5-yl)amino]ethylamino]propan-2-ol
CID 104594236
N-(2-methylsulfanylethyl)-8-nitroquinolin-5-amine
CID 60661616
N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine
CID 107390155
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
CID 43386308
N-(cyclohexylmethyl)-8-nitroquinolin-5-amine
CID 43386314
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N'-(8-nitroquinolin-5-yl)butane-1,4-diamine
CID 60895239
3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368
2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine
CID 115306174

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine (CID 107390120) is N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine is COC(CNc1ccc([N+](=O)[O-])c2ncccc12)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine?
The InChIKey is PCHHSSVRMWBBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-19-12(20-2)8-15-10-5-6-11(16(17)18)13-9(10)4-3-7-14-13/h3-7,12,15H,8H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine?
N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine has a molecular weight of 277.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine is sourced from PubChem (CID 107390120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).