6-nitro-N-prop-2-ynylquinolin-2-amine

C12H9N3O2 — CID 55040690

IUPAC6-nitro-N-prop-2-ynylquinolin-2-amine
SMILESC#CCNc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C12H9N3O2/c1-2-7-13-12-6-3-9-8-10(15(16)17)4-5-11(9)14-12/h1,3-6,8H,7H2,(H,13,14)
InChIKeyPIGAFYYJXPVOQR-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.19
Rot. Bonds3

About 6-nitro-N-prop-2-ynylquinolin-2-amine

6-nitro-N-prop-2-ynylquinolin-2-amine (PubChem CID 55040690) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 6-nitro-N-prop-2-ynylquinolin-2-amine.

Molecular Properties

Compound Name6-nitro-N-prop-2-ynylquinolin-2-amine
PubChem CID55040690
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name6-nitro-N-prop-2-ynylquinolin-2-amine
SMILESC#CCNc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C12H9N3O2/c1-2-7-13-12-6-3-9-8-10(15(16)17)4-5-11(9)14-12/h1,3-6,8H,7H2,(H,13,14)
InChIKeyPIGAFYYJXPVOQR-UHFFFAOYSA-N
XLogP2.19
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-N-propylquinolin-2-amine
CID 43450859
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
N-(3-methylbutyl)-6-nitroquinolin-2-amine
CID 43450897
N,2-dimethyl-N'-(6-nitroquinolin-2-yl)propane-1,3-diamine
CID 115303024
1-[[(6-nitroquinolin-2-yl)amino]methyl]cyclobutan-1-ol
CID 115669126
N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133306017
N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine
CID 115631435
5-[(6-nitroquinolin-2-yl)amino]pentan-1-ol
CID 107302495
N-(3-butoxypropyl)-6-nitroquinolin-2-amine
CID 78894533
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine
CID 103703230
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-nitroquinolin-2-amine
CID 133459148
N-(1-methylcyclopropyl)-6-nitroquinolin-2-amine
CID 113485576

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-prop-2-ynylquinolin-2-amine?
The IUPAC name of 6-nitro-N-prop-2-ynylquinolin-2-amine (CID 55040690) is 6-nitro-N-prop-2-ynylquinolin-2-amine.
What is the SMILES notation for 6-nitro-N-prop-2-ynylquinolin-2-amine?
The canonical SMILES for 6-nitro-N-prop-2-ynylquinolin-2-amine is C#CCNc1ccc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 6-nitro-N-prop-2-ynylquinolin-2-amine?
The InChIKey is PIGAFYYJXPVOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-2-7-13-12-6-3-9-8-10(15(16)17)4-5-11(9)14-12/h1,3-6,8H,7H2,(H,13,14).
What are the key properties of 6-nitro-N-prop-2-ynylquinolin-2-amine?
6-nitro-N-prop-2-ynylquinolin-2-amine has a molecular weight of 227.22 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-prop-2-ynylquinolin-2-amine is sourced from PubChem (CID 55040690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).