4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol

C11H10N6O3 — CID 4067118

IUPAC4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESNc1ncnc(NN=Cc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O3/c12-10-9(17(19)20)11(14-6-13-10)16-15-5-7-1-3-8(18)4-2-7/h1-6,18H,(H3,12,13,14,16)
InChIKeyQXCPFJPDDNQPLE-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.12
Rot. Bonds4

About 4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol

4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol (PubChem CID 4067118) has the molecular formula C11H10N6O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol
PubChem CID4067118
Molecular FormulaC11H10N6O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESNc1ncnc(NN=Cc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O3/c12-10-9(17(19)20)11(14-6-13-10)16-15-5-7-1-3-8(18)4-2-7/h1-6,18H,(H3,12,13,14,16)
InChIKeyQXCPFJPDDNQPLE-UHFFFAOYSA-N
XLogP1.12
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol (CID 4067118) is 4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol is Nc1ncnc(NN=Cc2ccc(O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The InChIKey is QXCPFJPDDNQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O3/c12-10-9(17(19)20)11(14-6-13-10)16-15-5-7-1-3-8(18)4-2-7/h1-6,18H,(H3,12,13,14,16).
What are the key properties of 4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol?
4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol has a molecular weight of 274.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 4067118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).