N-but-3-enyl-8-nitroquinolin-4-amine

C13H13N3O2 — CID 113465769

IUPACN-but-3-enyl-8-nitroquinolin-4-amine
SMILESC=CCCNc1ccnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H13N3O2/c1-2-3-8-14-11-7-9-15-13-10(11)5-4-6-12(13)16(17)18/h2,4-7,9H,1,3,8H2,(H,14,15)
InChIKeyBQYRDQDVJTYUJP-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.13
Rot. Bonds5

About N-but-3-enyl-8-nitroquinolin-4-amine

N-but-3-enyl-8-nitroquinolin-4-amine (PubChem CID 113465769) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-but-3-enyl-8-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-but-3-enyl-8-nitroquinolin-4-amine
PubChem CID113465769
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-but-3-enyl-8-nitroquinolin-4-amine
SMILESC=CCCNc1ccnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H13N3O2/c1-2-3-8-14-11-7-9-15-13-10(11)5-4-6-12(13)16(17)18/h2,4-7,9H,1,3,8H2,(H,14,15)
InChIKeyBQYRDQDVJTYUJP-UHFFFAOYSA-N
XLogP3.13
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 N-but-3-enyl-8-nitroquinolin-4-amine?
The IUPAC name of N-but-3-enyl-8-nitroquinolin-4-amine (CID 113465769) is N-but-3-enyl-8-nitroquinolin-4-amine.
What is the SMILES notation for N-but-3-enyl-8-nitroquinolin-4-amine?
The canonical SMILES for N-but-3-enyl-8-nitroquinolin-4-amine is C=CCCNc1ccnc2c([N+](=O)[O-])cccc12.
What is the InChIKey of N-but-3-enyl-8-nitroquinolin-4-amine?
The InChIKey is BQYRDQDVJTYUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-3-8-14-11-7-9-15-13-10(11)5-4-6-12(13)16(17)18/h2,4-7,9H,1,3,8H2,(H,14,15).
What are the key properties of N-but-3-enyl-8-nitroquinolin-4-amine?
N-but-3-enyl-8-nitroquinolin-4-amine has a molecular weight of 243.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-8-nitroquinolin-4-amine is sourced from PubChem (CID 113465769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).