methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate

C15H14BrN3O4 — CID 146211599

IUPACmethyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C)c2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C15H14BrN3O4/c1-18(15(5-6-15)14(20)23-2)13-10-7-9(16)3-4-11(10)17-8-12(13)19(21)22/h3-4,7-8H,5-6H2,1-2H3
InChIKeyGCJGMFFBLPEXKQ-UHFFFAOYSA-N
MW380.20 g/mol
LogP3.05
Rot. Bonds4

About methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate

methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate (PubChem CID 146211599) has the molecular formula C15H14BrN3O4 and a molecular weight of 380.20 g/mol. Its IUPAC name is methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate
PubChem CID146211599
Molecular FormulaC15H14BrN3O4
Molecular Weight380.20 g/mol
Exact Mass379.02
IUPAC Namemethyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C)c2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C15H14BrN3O4/c1-18(15(5-6-15)14(20)23-2)13-10-7-9(16)3-4-11(10)17-8-12(13)19(21)22/h3-4,7-8H,5-6H2,1-2H3
InChIKeyGCJGMFFBLPEXKQ-UHFFFAOYSA-N
XLogP3.05
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
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'}

Analyze methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate (CID 146211599) is methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate is COC(=O)C1(N(C)c2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.
What is the InChIKey of methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate?
The InChIKey is GCJGMFFBLPEXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O4/c1-18(15(5-6-15)14(20)23-2)13-10-7-9(16)3-4-11(10)17-8-12(13)19(21)22/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate?
methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate has a molecular weight of 380.20 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 146211599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).