N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide

C13H20N2O5 — CID 7074648

IUPACN-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide
SMILESCc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)CO)N=O)cc1C
InChIInChI=1S/C13H20N2O5/c1-8-3-4-10(5-9(8)2)15(14-20)6-11(17)13(19)12(18)7-16/h3-5,11-13,16-19H,6-7H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyCFMVTIZLSNKVCX-XQQFMLRXSA-N
MW284.31 g/mol
LogP-0.13
Rot. Bonds7

About N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide

N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide (PubChem CID 7074648) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide
PubChem CID7074648
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC NameN-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide
SMILESCc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)CO)N=O)cc1C
InChIInChI=1S/C13H20N2O5/c1-8-3-4-10(5-9(8)2)15(14-20)6-11(17)13(19)12(18)7-16/h3-5,11-13,16-19H,6-7H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyCFMVTIZLSNKVCX-XQQFMLRXSA-N
XLogP-0.13
TPSA113.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide (CID 7074648) is N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide is Cc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)CO)N=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide?
The InChIKey is CFMVTIZLSNKVCX-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-8-3-4-10(5-9(8)2)15(14-20)6-11(17)13(19)12(18)7-16/h3-5,11-13,16-19H,6-7H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide?
N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide has a molecular weight of 284.31 g/mol, XLogP of -0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]nitrous amide is sourced from PubChem (CID 7074648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).