2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate

C12H12N4O4 — CID 23019820

IUPAC2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C12H12N4O4/c13-12(17)20-6-5-14-11-8-3-1-2-4-9(8)15-7-10(11)16(18)19/h1-4,7H,5-6H2,(H2,13,17)(H,14,15)
InChIKeyDCDGVQIPSCOKNH-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.65
Rot. Bonds5

About 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate

2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate (PubChem CID 23019820) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
PubChem CID23019820
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C12H12N4O4/c13-12(17)20-6-5-14-11-8-3-1-2-4-9(8)15-7-10(11)16(18)19/h1-4,7H,5-6H2,(H2,13,17)(H,14,15)
InChIKeyDCDGVQIPSCOKNH-UHFFFAOYSA-N
XLogP1.65
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate?
The IUPAC name of 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate (CID 23019820) is 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate?
The canonical SMILES for 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate is NC(=O)OCCNc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate?
The InChIKey is DCDGVQIPSCOKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-12(17)20-6-5-14-11-8-3-1-2-4-9(8)15-7-10(11)16(18)19/h1-4,7H,5-6H2,(H2,13,17)(H,14,15).
What are the key properties of 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate?
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate has a molecular weight of 276.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate is sourced from PubChem (CID 23019820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).