2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide

C11H12N8O5 — CID 136657061

IUPAC2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
SMILESCOc1c(O)ccc(C=NNC(=O)Cn2nnnc2N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N8O5/c1-24-10-7(20)3-2-6(9(10)19(22)23)4-13-14-8(21)5-18-11(12)15-16-17-18/h2-4,20H,5H2,1H3,(H,14,21)(H2,12,15,17)
InChIKeyIPXQUNBFBCFSGV-UHFFFAOYSA-N
MW336.27 g/mol
LogP-0.97
Rot. Bonds6

About 2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide

2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide (PubChem CID 136657061) has the molecular formula C11H12N8O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
PubChem CID136657061
Molecular FormulaC11H12N8O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Name2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
SMILESCOc1c(O)ccc(C=NNC(=O)Cn2nnnc2N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N8O5/c1-24-10-7(20)3-2-6(9(10)19(22)23)4-13-14-8(21)5-18-11(12)15-16-17-18/h2-4,20H,5H2,1H3,(H,14,21)(H2,12,15,17)
InChIKeyIPXQUNBFBCFSGV-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_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 2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide (CID 136657061) is 2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide is COc1c(O)ccc(C=NNC(=O)Cn2nnnc2N)c1[N+](=O)[O-].
What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is IPXQUNBFBCFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N8O5/c1-24-10-7(20)3-2-6(9(10)19(22)23)4-13-14-8(21)5-18-11(12)15-16-17-18/h2-4,20H,5H2,1H3,(H,14,21)(H2,12,15,17).
What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide?
2-(5-aminotetrazol-1-yl)-N-[(4-hydroxy-3-methoxy-2-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-1-yl)-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 136657061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).