N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide

C9H12N2O3 — CID 175678972

IUPACN-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide
SMILESCC(NN=O)C(O)c1cccc(O)c1
InChIInChI=1S/C9H12N2O3/c1-6(10-11-14)9(13)7-3-2-4-8(12)5-7/h2-6,9,12-13H,1H3,(H,10,14)
InChIKeyHJMIJNYIHYFDOG-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.09
Rot. Bonds4

About N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide

N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide (PubChem CID 175678972) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide.

Molecular Properties

Compound NameN-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide
PubChem CID175678972
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC NameN-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide
SMILESCC(NN=O)C(O)c1cccc(O)c1
InChIInChI=1S/C9H12N2O3/c1-6(10-11-14)9(13)7-3-2-4-8(12)5-7/h2-6,9,12-13H,1H3,(H,10,14)
InChIKeyHJMIJNYIHYFDOG-UHFFFAOYSA-N
XLogP1.09
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339
3-[(2S)-2-amino-1-hydroxypropyl]phenol
CID 102328188
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970
3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol
CID 131629270
3-(1-hydroxyethyl)phenol;methanesulfonic acid
CID 174877430
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514
methyl 2-fluoro-3-hydroxy-3-(3-hydroxyphenyl)propanoate
CID 105467363
3-[1-(hydroxyamino)ethyl]phenol
CID 82684421
3-[hydroxy(methylamino)methyl]phenol
CID 14302211
(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 61153949
2-fluoro-3-hydroxy-3-(3-hydroxyphenyl)propanoic acid
CID 79366255
(2R)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 113353325

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide?
The IUPAC name of N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide (CID 175678972) is N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide.
What is the SMILES notation for N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide?
The canonical SMILES for N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide is CC(NN=O)C(O)c1cccc(O)c1.
What is the InChIKey of N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide?
The InChIKey is HJMIJNYIHYFDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(10-11-14)9(13)7-3-2-4-8(12)5-7/h2-6,9,12-13H,1H3,(H,10,14).
What are the key properties of N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide?
N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide has a molecular weight of 196.21 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide is sourced from PubChem (CID 175678972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).