3-nitrocinnolin-4-amine

C8H6N4O2 — CID 12647462

IUPAC3-nitrocinnolin-4-amine
SMILESNc1c([N+](=O)[O-])nnc2ccccc12
InChIInChI=1S/C8H6N4O2/c9-7-5-3-1-2-4-6(5)10-11-8(7)12(13)14/h1-4H,(H2,9,10)
InChIKeyHNQSHZLKVZSDHU-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.12
Rot. Bonds1

About 3-nitrocinnolin-4-amine

3-nitrocinnolin-4-amine (PubChem CID 12647462) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3-nitrocinnolin-4-amine.

Molecular Properties

Compound Name3-nitrocinnolin-4-amine
PubChem CID12647462
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name3-nitrocinnolin-4-amine
SMILESNc1c([N+](=O)[O-])nnc2ccccc12
InChIInChI=1S/C8H6N4O2/c9-7-5-3-1-2-4-6(5)10-11-8(7)12(13)14/h1-4H,(H2,9,10)
InChIKeyHNQSHZLKVZSDHU-UHFFFAOYSA-N
XLogP1.12
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.12
H-Bond Donors ≤ 51
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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Related Compounds

2-nitroquinolin-3-amine
CID 19034749
3-nitroacridin-9-amine
CID 26592
3-amino-4-nitroquinoline-2-carboxamide
CID 19034639
4-nitro-2-(trifluoromethyl)quinolin-3-amine
CID 19034731
acridin-9-amine;λ2-plumbane
CID 173496858
2-(2-chloroethenyl)-4-nitroquinolin-3-amine
CID 54340774
2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride
CID 140982169
4-nitro-2-N-prop-2-enylquinoline-2,3-diamine
CID 67636445
8-nitrophenanthridin-6-amine
CID 90682315
quinolin-5-amine;1,3,5-trinitrobenzene
CID 71393748
3-nitroquinoline-4-carboxamide
CID 19034747
cinnolin-4-amine;hydrochloride
CID 171504338

Frequently Asked Questions

What is the IUPAC name of 3-nitrocinnolin-4-amine?
The IUPAC name of 3-nitrocinnolin-4-amine (CID 12647462) is 3-nitrocinnolin-4-amine.
What is the SMILES notation for 3-nitrocinnolin-4-amine?
The canonical SMILES for 3-nitrocinnolin-4-amine is Nc1c([N+](=O)[O-])nnc2ccccc12.
What is the InChIKey of 3-nitrocinnolin-4-amine?
The InChIKey is HNQSHZLKVZSDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c9-7-5-3-1-2-4-6(5)10-11-8(7)12(13)14/h1-4H,(H2,9,10).
What are the key properties of 3-nitrocinnolin-4-amine?
3-nitrocinnolin-4-amine has a molecular weight of 190.16 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrocinnolin-4-amine is sourced from PubChem (CID 12647462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).