lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide

C13H11LiN4O3 — CID 20828540

IUPAClithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide
SMILESCOc1ccc(C(=[N-])Cc2cncnc2)cc1[N+](=O)[O-].[Li+]
InChIInChI=1S/C13H11N4O3.Li/c1-20-13-3-2-10(5-12(13)17(18)19)11(14)4-9-6-15-8-16-7-9;/h2-3,5-8H,4H2,1H3;/q-1;+1
InChIKeyQPVQIIKNIYHORV-UHFFFAOYSA-N
MW278.20 g/mol
LogP-1.00
Rot. Bonds5

About lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide

lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide (PubChem CID 20828540) has the molecular formula C13H11LiN4O3 and a molecular weight of 278.20 g/mol. Its IUPAC name is lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide.

Molecular Properties

Compound Namelithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide
PubChem CID20828540
Molecular FormulaC13H11LiN4O3
Molecular Weight278.20 g/mol
Exact Mass278.10
IUPAC Namelithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide
SMILESCOc1ccc(C(=[N-])Cc2cncnc2)cc1[N+](=O)[O-].[Li+]
InChIInChI=1S/C13H11N4O3.Li/c1-20-13-3-2-10(5-12(13)17(18)19)11(14)4-9-6-15-8-16-7-9;/h2-3,5-8H,4H2,1H3;/q-1;+1
InChIKeyQPVQIIKNIYHORV-UHFFFAOYSA-N
XLogP-1.00
TPSA100.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide?
The IUPAC name of lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide (CID 20828540) is lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide.
What is the SMILES notation for lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide?
The canonical SMILES for lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide is COc1ccc(C(=[N-])Cc2cncnc2)cc1[N+](=O)[O-].[Li+].
What is the InChIKey of lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide?
The InChIKey is QPVQIIKNIYHORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N4O3.Li/c1-20-13-3-2-10(5-12(13)17(18)19)11(14)4-9-6-15-8-16-7-9;/h2-3,5-8H,4H2,1H3;/q-1;+1.
What are the key properties of lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide?
lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide has a molecular weight of 278.20 g/mol, XLogP of -1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [1-(4-methoxy-3-nitrophenyl)-2-pyrimidin-5-ylethylidene]azanide is sourced from PubChem (CID 20828540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).