1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine

C12H11BrN4O2 — CID 43621528

IUPAC1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
SMILESNC1CC1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C12H11BrN4O2/c13-6-1-2-9-7(3-6)12(16-10-4-8(10)14)11(5-15-9)17(18)19/h1-3,5,8,10H,4,14H2,(H,15,16)
InChIKeyOFYGAZFZRLQADH-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.42
Rot. Bonds3

About 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine

1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine (PubChem CID 43621528) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
PubChem CID43621528
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
SMILESNC1CC1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C12H11BrN4O2/c13-6-1-2-9-7(3-6)12(16-10-4-8(10)14)11(5-15-9)17(18)19/h1-3,5,8,10H,4,14H2,(H,15,16)
InChIKeyOFYGAZFZRLQADH-UHFFFAOYSA-N
XLogP2.42
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.42
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine?
The IUPAC name of 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine (CID 43621528) is 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine.
What is the SMILES notation for 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine?
The canonical SMILES for 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine is NC1CC1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine?
The InChIKey is OFYGAZFZRLQADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-6-1-2-9-7(3-6)12(16-10-4-8(10)14)11(5-15-9)17(18)19/h1-3,5,8,10H,4,14H2,(H,15,16).
What are the key properties of 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine?
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine has a molecular weight of 323.15 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine is sourced from PubChem (CID 43621528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).