N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine

C14H11ClN6O2 — CID 122194078

IUPACN-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine
SMILESNc1ncc(Cl)nc1CNc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H11ClN6O2/c15-12-7-18-14(16)11(19-12)6-17-13-4-1-8-5-9(21(22)23)2-3-10(8)20-13/h1-5,7H,6H2,(H2,16,18)(H,17,20)
InChIKeyRCAQGAUPWMQZJX-UHFFFAOYSA-N
MW330.74 g/mol
LogP2.78
Rot. Bonds4

About N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine

N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine (PubChem CID 122194078) has the molecular formula C14H11ClN6O2 and a molecular weight of 330.74 g/mol. Its IUPAC name is N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine.

Molecular Properties

Compound NameN-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine
PubChem CID122194078
Molecular FormulaC14H11ClN6O2
Molecular Weight330.74 g/mol
Exact Mass330.06
IUPAC NameN-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine
SMILESNc1ncc(Cl)nc1CNc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H11ClN6O2/c15-12-7-18-14(16)11(19-12)6-17-13-4-1-8-5-9(21(22)23)2-3-10(8)20-13/h1-5,7H,6H2,(H2,16,18)(H,17,20)
InChIKeyRCAQGAUPWMQZJX-UHFFFAOYSA-N
XLogP2.78
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine?
The IUPAC name of N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine (CID 122194078) is N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine.
What is the SMILES notation for N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine?
The canonical SMILES for N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine is Nc1ncc(Cl)nc1CNc1ccc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine?
The InChIKey is RCAQGAUPWMQZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O2/c15-12-7-18-14(16)11(19-12)6-17-13-4-1-8-5-9(21(22)23)2-3-10(8)20-13/h1-5,7H,6H2,(H2,16,18)(H,17,20).
What are the key properties of N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine?
N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine has a molecular weight of 330.74 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-6-chloropyrazin-2-yl)methyl]-6-nitroquinolin-2-amine is sourced from PubChem (CID 122194078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).