N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine

C17H13N3O4 — CID 75404815

IUPACN-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine
SMILESO=[N+]([O-])c1c(NCc2cccc3c2OCO3)ccc2ncccc12
InChIInChI=1S/C17H13N3O4/c21-20(22)16-12-4-2-8-18-13(12)6-7-14(16)19-9-11-3-1-5-15-17(11)24-10-23-15/h1-8,19H,9-10H2
InChIKeyBDDOKFXAMHIHEF-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.48
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine

N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine (PubChem CID 75404815) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine
PubChem CID75404815
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine
SMILESO=[N+]([O-])c1c(NCc2cccc3c2OCO3)ccc2ncccc12
InChIInChI=1S/C17H13N3O4/c21-20(22)16-12-4-2-8-18-13(12)6-7-14(16)19-9-11-3-1-5-15-17(11)24-10-23-15/h1-8,19H,9-10H2
InChIKeyBDDOKFXAMHIHEF-UHFFFAOYSA-N
XLogP3.48
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
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

5-nitro-N-(1,2-oxazol-3-ylmethyl)quinolin-6-amine
CID 79488548
5-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-6-amine
CID 61284113
2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
N',N'-diethyl-N-(5-nitroquinolin-6-yl)ethane-1,2-diamine
CID 43809964
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
CID 61211536
N-(2-cyclopentylethyl)-5-nitroquinolin-6-amine
CID 63536615
5-nitro-N-(2-propan-2-yloxyethyl)quinolin-6-amine
CID 104577066
N-[[1-(dimethylamino)cyclopentyl]methyl]-5-nitroquinolin-6-amine
CID 56584812
5-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-6-amine
CID 60970060
5-nitro-N-(oxolan-3-ylmethyl)quinolin-6-amine
CID 47280331
5-nitro-N-(2-pyridin-2-ylethyl)quinolin-6-amine
CID 51117035
6-[(5-nitroquinolin-6-yl)amino]hexan-1-ol
CID 103918121

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine (CID 75404815) is N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine is O=[N+]([O-])c1c(NCc2cccc3c2OCO3)ccc2ncccc12.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine?
The InChIKey is BDDOKFXAMHIHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-20(22)16-12-4-2-8-18-13(12)6-7-14(16)19-9-11-3-1-5-15-17(11)24-10-23-15/h1-8,19H,9-10H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine?
N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine has a molecular weight of 323.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine is sourced from PubChem (CID 75404815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).