2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C11H12N8O5 — CID 3622210

IUPAC2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)Cn2nnc(N)n2)c1O
InChIInChI=1S/C11H12N8O5/c1-24-8-3-7(19(22)23)2-6(10(8)21)4-13-14-9(20)5-18-16-11(12)15-17-18/h2-4,21H,5H2,1H3,(H2,12,16)(H,14,20)
InChIKeyGKRRUSPNWIFXAG-UHFFFAOYSA-N
MW336.27 g/mol
LogP-0.97
Rot. Bonds6

About 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 3622210) has the molecular formula C11H12N8O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID3622210
Molecular FormulaC11H12N8O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Name2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)Cn2nnc(N)n2)c1O
InChIInChI=1S/C11H12N8O5/c1-24-8-3-7(19(22)23)2-6(10(8)21)4-13-14-9(20)5-18-16-11(12)15-17-18/h2-4,21H,5H2,1H3,(H2,12,16)(H,14,20)
InChIKeyGKRRUSPNWIFXAG-UHFFFAOYSA-N
XLogP-0.97
TPSA183.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 3622210) is 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(C=NNC(=O)Cn2nnc(N)n2)c1O.
What is the InChIKey of 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is GKRRUSPNWIFXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N8O5/c1-24-8-3-7(19(22)23)2-6(10(8)21)4-13-14-9(20)5-18-16-11(12)15-17-18/h2-4,21H,5H2,1H3,(H2,12,16)(H,14,20).
What are the key properties of 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 336.27 g/mol, XLogP of -0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-2-yl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3622210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).