N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide

C9H16N2O7 — CID 134894253

IUPACN-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide
SMILESCC(=O)N[C@H](/C=C/[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16N2O7/c1-5(13)10-6(2-3-11(17)18)8(15)9(16)7(14)4-12/h2-3,6-9,12,14-16H,4H2,1H3,(H,10,13)/b3-2+/t6-,7-,8-,9-/m1/s1
InChIKeyNIFFHAMRZFVWAK-AGNFKBHSSA-N
MW264.23 g/mol
LogP-2.64
Rot. Bonds7

About N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide

N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide (PubChem CID 134894253) has the molecular formula C9H16N2O7 and a molecular weight of 264.23 g/mol. Its IUPAC name is N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide
PubChem CID134894253
Molecular FormulaC9H16N2O7
Molecular Weight264.23 g/mol
Exact Mass264.10
IUPAC NameN-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide
SMILESCC(=O)N[C@H](/C=C/[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16N2O7/c1-5(13)10-6(2-3-11(17)18)8(15)9(16)7(14)4-12/h2-3,6-9,12,14-16H,4H2,1H3,(H,10,13)/b3-2+/t6-,7-,8-,9-/m1/s1
InChIKeyNIFFHAMRZFVWAK-AGNFKBHSSA-N
XLogP-2.64
TPSA153.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-2.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide?
The IUPAC name of N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide (CID 134894253) is N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide.
What is the SMILES notation for N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide?
The canonical SMILES for N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide is CC(=O)N[C@H](/C=C/[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide?
The InChIKey is NIFFHAMRZFVWAK-AGNFKBHSSA-N. The full InChI is InChI=1S/C9H16N2O7/c1-5(13)10-6(2-3-11(17)18)8(15)9(16)7(14)4-12/h2-3,6-9,12,14-16H,4H2,1H3,(H,10,13)/b3-2+/t6-,7-,8-,9-/m1/s1.
What are the key properties of N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide?
N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide has a molecular weight of 264.23 g/mol, XLogP of -2.64, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide is sourced from PubChem (CID 134894253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).