carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid

C11H7N5O7 — CID 6438231

IUPACcarboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid
SMILESO=C(O)N(C(=O)O)c1ncc(/C=C/c2ccc([N+](=O)[O-])o2)nn1
InChIInChI=1S/C11H7N5O7/c17-10(18)15(11(19)20)9-12-5-6(13-14-9)1-2-7-3-4-8(23-7)16(21)22/h1-5H,(H,17,18)(H,19,20)/b2-1+
InChIKeyYMPDBZMYQWHJQG-OWOJBTEDSA-N
MW321.21 g/mol
LogP1.71
Rot. Bonds4

About carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid

carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid (PubChem CID 6438231) has the molecular formula C11H7N5O7 and a molecular weight of 321.21 g/mol. Its IUPAC name is carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid
PubChem CID6438231
Molecular FormulaC11H7N5O7
Molecular Weight321.21 g/mol
Exact Mass321.03
IUPAC Namecarboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid
SMILESO=C(O)N(C(=O)O)c1ncc(/C=C/c2ccc([N+](=O)[O-])o2)nn1
InChIInChI=1S/C11H7N5O7/c17-10(18)15(11(19)20)9-12-5-6(13-14-9)1-2-7-3-4-8(23-7)16(21)22/h1-5H,(H,17,18)(H,19,20)/b2-1+
InChIKeyYMPDBZMYQWHJQG-OWOJBTEDSA-N
XLogP1.71
TPSA172.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Dihydroxymethylfuratrizine
CID 6414792
Furalazine
CID 6436102
6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium
CID 11184222
3-Amino-6-[2-(5-nitro-2-furyl)-vinyl]-1,2,4-triazin
CID 68931
Acetylfuratrizine
CID 6433295
Methanol, ((4-(2-(5-nitro-2-furyl)vinyl)-2-pyrimidinyl)imino)di-
CID 6063870
1,2,4-Triazin-3-amine, 6-(2-(5-nitro-2-furanyl)ethenyl)-, monohydrochloride
CID 6441285
2-Furaldehyde, 5-nitro-, methyl(6-methyl-4-pyrimidinyl)hydrazone
CID 9578506
[Hydroxymethyl-[6-[2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol
CID 61214
N-[6-[2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]acetamide
CID 15705
1H-Imidazol-1-amine, N-[(5-nitro-2-furanyl)methylene]-
CID 641465
N-[(1E)-(5-nitro-2-furyl)methylene]-1H-imidazol-1-amine
CID 5324458

Frequently Asked Questions

What is the IUPAC name of carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid?
The IUPAC name of carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid (CID 6438231) is carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid.
What is the SMILES notation for carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid?
The canonical SMILES for carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid is O=C(O)N(C(=O)O)c1ncc(/C=C/c2ccc([N+](=O)[O-])o2)nn1.
What is the InChIKey of carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid?
The InChIKey is YMPDBZMYQWHJQG-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H7N5O7/c17-10(18)15(11(19)20)9-12-5-6(13-14-9)1-2-7-3-4-8(23-7)16(21)22/h1-5H,(H,17,18)(H,19,20)/b2-1+.
What are the key properties of carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid?
carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid has a molecular weight of 321.21 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]carbamic acid is sourced from PubChem (CID 6438231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).