4-nitro-2-N-prop-2-enylquinoline-2,3-diamine

C12H12N4O2 — CID 67636445

IUPAC4-nitro-2-N-prop-2-enylquinoline-2,3-diamine
SMILESC=CCNc1nc2ccccc2c([N+](=O)[O-])c1N
InChIInChI=1S/C12H12N4O2/c1-2-7-14-12-10(13)11(16(17)18)8-5-3-4-6-9(8)15-12/h2-6H,1,7,13H2,(H,14,15)
InChIKeyWYXOESHMDJVLAA-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.32
Rot. Bonds4

About 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine

4-nitro-2-N-prop-2-enylquinoline-2,3-diamine (PubChem CID 67636445) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine.

Molecular Properties

Compound Name4-nitro-2-N-prop-2-enylquinoline-2,3-diamine
PubChem CID67636445
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-nitro-2-N-prop-2-enylquinoline-2,3-diamine
SMILESC=CCNc1nc2ccccc2c([N+](=O)[O-])c1N
InChIInChI=1S/C12H12N4O2/c1-2-7-14-12-10(13)11(16(17)18)8-5-3-4-6-9(8)15-12/h2-6H,1,7,13H2,(H,14,15)
InChIKeyWYXOESHMDJVLAA-UHFFFAOYSA-N
XLogP2.32
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine?
The IUPAC name of 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine (CID 67636445) is 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine.
What is the SMILES notation for 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine?
The canonical SMILES for 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine is C=CCNc1nc2ccccc2c([N+](=O)[O-])c1N.
What is the InChIKey of 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine?
The InChIKey is WYXOESHMDJVLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-2-7-14-12-10(13)11(16(17)18)8-5-3-4-6-9(8)15-12/h2-6H,1,7,13H2,(H,14,15).
What are the key properties of 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine?
4-nitro-2-N-prop-2-enylquinoline-2,3-diamine has a molecular weight of 244.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-N-prop-2-enylquinoline-2,3-diamine is sourced from PubChem (CID 67636445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).