N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide

C8H16N2O7 — CID 125027865

IUPACN-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide
SMILESCC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C8H16N2O7/c1-4(12)9-5(2-10(16)17)7(14)8(15)6(13)3-11/h5-8,11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m1/s1
InChIKeyGTLVBKOTJMCFBC-VGRMVHKJSA-N
MW252.22 g/mol
LogP-3.16
Rot. Bonds7

About N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide

N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide (PubChem CID 125027865) has the molecular formula C8H16N2O7 and a molecular weight of 252.22 g/mol. Its IUPAC name is N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide
PubChem CID125027865
Molecular FormulaC8H16N2O7
Molecular Weight252.22 g/mol
Exact Mass252.10
IUPAC NameN-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide
SMILESCC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C8H16N2O7/c1-4(12)9-5(2-10(16)17)7(14)8(15)6(13)3-11/h5-8,11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m1/s1
InChIKeyGTLVBKOTJMCFBC-VGRMVHKJSA-N
XLogP-3.16
TPSA153.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-3.16
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'}

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Related Compounds

N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide
CID 90327000
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide
CID 171378058
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
CID 101270334
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
[(2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoyl]phosphonic acid
CID 174741301
(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid
CID 15548827

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide?
The IUPAC name of N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide (CID 125027865) is N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide?
The canonical SMILES for N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide is CC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide?
The InChIKey is GTLVBKOTJMCFBC-VGRMVHKJSA-N. The full InChI is InChI=1S/C8H16N2O7/c1-4(12)9-5(2-10(16)17)7(14)8(15)6(13)3-11/h5-8,11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m1/s1.
What are the key properties of N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide?
N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide has a molecular weight of 252.22 g/mol, XLogP of -3.16, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide is sourced from PubChem (CID 125027865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).