4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol

C11H10N6O4 — CID 135615761

IUPAC4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESNc1ncnc(N/N=C/c2ccc(O)cc2O)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O4/c12-10-9(17(20)21)11(14-5-13-10)16-15-4-6-1-2-7(18)3-8(6)19/h1-5,18-19H,(H3,12,13,14,16)/b15-4+
InChIKeyPGIPYIAUSZITRL-SYZQJQIISA-N
MW290.24 g/mol
LogP0.82
Rot. Bonds4

About 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135615761) has the molecular formula C11H10N6O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135615761
Molecular FormulaC11H10N6O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESNc1ncnc(N/N=C/c2ccc(O)cc2O)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O4/c12-10-9(17(20)21)11(14-5-13-10)16-15-4-6-1-2-7(18)3-8(6)19/h1-5,18-19H,(H3,12,13,14,16)/b15-4+
InChIKeyPGIPYIAUSZITRL-SYZQJQIISA-N
XLogP0.82
TPSA159.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

2-Methyl-4-[(3-nitro-pyridin-2-yl)-hydrazonomethyl]-benzene-1,3-diol
CID 135443097
4-{(E)-[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 135460447
4-[[(5-Nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 4356262
4-[(E)-[(5-Bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135421695
beta-Resorcylaldehyde, (5-nitro-2-pyridyl)hydrazone
CID 135573310
1-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135683531
(E)-4-((2-(6-amino-5-nitropyrimidin-4-yl)hydrazono)methyl)phenol
CID 86261367
4-N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine
CID 9631656
4-[(E)-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazin-1-ylidene]methyl]phenol
CID 136670038
4-{(1Z)-2-[(5-nitro(2-pyridyl))amino]-2-azavinyl}benzene-1,3-diol
CID 135538373
4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine
CID 3699628
4-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine
CID 5898361

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol (CID 135615761) is 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol is Nc1ncnc(N/N=C/c2ccc(O)cc2O)c1[N+](=O)[O-].
What is the InChIKey of 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is PGIPYIAUSZITRL-SYZQJQIISA-N. The full InChI is InChI=1S/C11H10N6O4/c12-10-9(17(20)21)11(14-5-13-10)16-15-4-6-1-2-7(18)3-8(6)19/h1-5,18-19H,(H3,12,13,14,16)/b15-4+.
What are the key properties of 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 290.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135615761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).