4,7-diamino-6-nitroquinoline-3-carbonitrile

C10H7N5O2 — CID 141088251

IUPAC4,7-diamino-6-nitroquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(N)c([N+](=O)[O-])cc2c1N
InChIInChI=1S/C10H7N5O2/c11-3-5-4-14-8-2-7(12)9(15(16)17)1-6(8)10(5)13/h1-2,4H,12H2,(H2,13,14)
InChIKeyVZTMKDFRCSFVOT-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.18
Rot. Bonds1

About 4,7-diamino-6-nitroquinoline-3-carbonitrile

4,7-diamino-6-nitroquinoline-3-carbonitrile (PubChem CID 141088251) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is 4,7-diamino-6-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4,7-diamino-6-nitroquinoline-3-carbonitrile
PubChem CID141088251
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Name4,7-diamino-6-nitroquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(N)c([N+](=O)[O-])cc2c1N
InChIInChI=1S/C10H7N5O2/c11-3-5-4-14-8-2-7(12)9(15(16)17)1-6(8)10(5)13/h1-2,4H,12H2,(H2,13,14)
InChIKeyVZTMKDFRCSFVOT-UHFFFAOYSA-N
XLogP1.18
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4,7-diamino-6-nitroquinoline-3-carbonitrile?
The IUPAC name of 4,7-diamino-6-nitroquinoline-3-carbonitrile (CID 141088251) is 4,7-diamino-6-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 4,7-diamino-6-nitroquinoline-3-carbonitrile?
The canonical SMILES for 4,7-diamino-6-nitroquinoline-3-carbonitrile is N#Cc1cnc2cc(N)c([N+](=O)[O-])cc2c1N.
What is the InChIKey of 4,7-diamino-6-nitroquinoline-3-carbonitrile?
The InChIKey is VZTMKDFRCSFVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c11-3-5-4-14-8-2-7(12)9(15(16)17)1-6(8)10(5)13/h1-2,4H,12H2,(H2,13,14).
What are the key properties of 4,7-diamino-6-nitroquinoline-3-carbonitrile?
4,7-diamino-6-nitroquinoline-3-carbonitrile has a molecular weight of 229.20 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diamino-6-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 141088251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).