N-(3-ethynyl-2-methylphenyl)hydroxylamine

C9H9NO — CID 126583834

IUPACN-(3-ethynyl-2-methylphenyl)hydroxylamine
SMILESC#Cc1cccc(NO)c1C
InChIInChI=1S/C9H9NO/c1-3-8-5-4-6-9(10-11)7(8)2/h1,4-6,10-11H,2H3
InChIKeyUPVHTWQNBCOPQY-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.78
Rot. Bonds1

About N-(3-ethynyl-2-methylphenyl)hydroxylamine

N-(3-ethynyl-2-methylphenyl)hydroxylamine (PubChem CID 126583834) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is N-(3-ethynyl-2-methylphenyl)hydroxylamine.

Molecular Properties

Compound NameN-(3-ethynyl-2-methylphenyl)hydroxylamine
PubChem CID126583834
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC NameN-(3-ethynyl-2-methylphenyl)hydroxylamine
SMILESC#Cc1cccc(NO)c1C
InChIInChI=1S/C9H9NO/c1-3-8-5-4-6-9(10-11)7(8)2/h1,4-6,10-11H,2H3
InChIKeyUPVHTWQNBCOPQY-UHFFFAOYSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
2-ethynyl-N-propan-2-ylaniline
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8-ethynyl-1-methylnaphthalen-2-ol
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1-[2-(2-ethynylanilino)phenyl]ethanone
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CID 71370768
N-(2,3-dichlorophenyl)hydroxylamine
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2-ethynyl-N-(2-methylpropyl)aniline
CID 178134208
3-(ethylamino)-2-methylbenzonitrile
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3-(3-hydroxypropylamino)-2-methylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynyl-2-methylphenyl)hydroxylamine?
The IUPAC name of N-(3-ethynyl-2-methylphenyl)hydroxylamine (CID 126583834) is N-(3-ethynyl-2-methylphenyl)hydroxylamine.
What is the SMILES notation for N-(3-ethynyl-2-methylphenyl)hydroxylamine?
The canonical SMILES for N-(3-ethynyl-2-methylphenyl)hydroxylamine is C#Cc1cccc(NO)c1C.
What is the InChIKey of N-(3-ethynyl-2-methylphenyl)hydroxylamine?
The InChIKey is UPVHTWQNBCOPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-3-8-5-4-6-9(10-11)7(8)2/h1,4-6,10-11H,2H3.
What are the key properties of N-(3-ethynyl-2-methylphenyl)hydroxylamine?
N-(3-ethynyl-2-methylphenyl)hydroxylamine has a molecular weight of 147.18 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynyl-2-methylphenyl)hydroxylamine is sourced from PubChem (CID 126583834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).