N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine

C14H10BrN3O2S — CID 78983744

IUPACN-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3sccc3Br)ccc2c1
InChIInChI=1S/C14H10BrN3O2S/c15-11-5-6-21-13(11)8-16-14-4-1-9-7-10(18(19)20)2-3-12(9)17-14/h1-7H,8H2,(H,16,17)
InChIKeyNEJXIWHKCNDIKA-UHFFFAOYSA-N
MW364.22 g/mol
LogP4.58
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine

N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine (PubChem CID 78983744) has the molecular formula C14H10BrN3O2S and a molecular weight of 364.22 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine
PubChem CID78983744
Molecular FormulaC14H10BrN3O2S
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3sccc3Br)ccc2c1
InChIInChI=1S/C14H10BrN3O2S/c15-11-5-6-21-13(11)8-16-14-4-1-9-7-10(18(19)20)2-3-12(9)17-14/h1-7H,8H2,(H,16,17)
InChIKeyNEJXIWHKCNDIKA-UHFFFAOYSA-N
XLogP4.58
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 54.58
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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Related Compounds

6-nitro-N-(1,3-thiazol-5-ylmethyl)quinolin-2-amine
CID 104577433
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
6-nitro-N-propylquinolin-2-amine
CID 43450859
6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine
CID 133379936
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine
CID 103703230
N-(3-methylbutyl)-6-nitroquinolin-2-amine
CID 43450897
1-[[(6-nitroquinolin-2-yl)amino]methyl]cyclobutan-1-ol
CID 115669126
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroquinolin-2-amine
CID 107143500
5-[(6-nitroquinolin-2-yl)amino]pentan-1-ol
CID 107302495
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133405682
N,2-dimethyl-N'-(6-nitroquinolin-2-yl)propane-1,3-diamine
CID 115303024

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine (CID 78983744) is N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine is O=[N+]([O-])c1ccc2nc(NCc3sccc3Br)ccc2c1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine?
The InChIKey is NEJXIWHKCNDIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2S/c15-11-5-6-21-13(11)8-16-14-4-1-9-7-10(18(19)20)2-3-12(9)17-14/h1-7H,8H2,(H,16,17).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine?
N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine has a molecular weight of 364.22 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine is sourced from PubChem (CID 78983744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).