3-amino-2-hydroxy-N-pent-4-ynylbenzamide

C12H14N2O2 — CID 106219804

IUPAC3-amino-2-hydroxy-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cccc(N)c1O
InChIInChI=1S/C12H14N2O2/c1-2-3-4-8-14-12(16)9-6-5-7-10(13)11(9)15/h1,5-7,15H,3-4,8,13H2,(H,14,16)
InChIKeyAXVPHWLWKUCBEO-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.12
Rot. Bonds4

About 3-amino-2-hydroxy-N-pent-4-ynylbenzamide

3-amino-2-hydroxy-N-pent-4-ynylbenzamide (PubChem CID 106219804) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-amino-2-hydroxy-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name3-amino-2-hydroxy-N-pent-4-ynylbenzamide
PubChem CID106219804
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-amino-2-hydroxy-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cccc(N)c1O
InChIInChI=1S/C12H14N2O2/c1-2-3-4-8-14-12(16)9-6-5-7-10(13)11(9)15/h1,5-7,15H,3-4,8,13H2,(H,14,16)
InChIKeyAXVPHWLWKUCBEO-UHFFFAOYSA-N
XLogP1.12
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-hex-5-ynyl-2-hydroxybenzamide
CID 114158327
3-amino-2-bromo-N-pent-4-ynylbenzamide
CID 106219842
3-amino-2-chloro-N-pent-4-ynylbenzamide
CID 106219785
3-amino-2-hydroxy-N-pent-3-ynylbenzamide
CID 116642602
2-iodo-N-pent-4-ynylbenzamide
CID 103709110
2-chloro-3-fluoro-N-pent-4-ynylbenzamide
CID 103708843
2-ethyl-N-pent-4-ynylbenzamide
CID 103816602
N-hex-5-ynylnaphthalene-1-carboxamide
CID 103757850
N-pent-4-ynylquinoxaline-5-carboxamide
CID 113428882
2-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103755606
N-but-3-ynyl-2-hydroxy-3-nitrobenzamide
CID 113264555
N-hex-5-ynyl-2-iodobenzamide
CID 103758134

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-N-pent-4-ynylbenzamide?
The IUPAC name of 3-amino-2-hydroxy-N-pent-4-ynylbenzamide (CID 106219804) is 3-amino-2-hydroxy-N-pent-4-ynylbenzamide.
What is the SMILES notation for 3-amino-2-hydroxy-N-pent-4-ynylbenzamide?
The canonical SMILES for 3-amino-2-hydroxy-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1cccc(N)c1O.
What is the InChIKey of 3-amino-2-hydroxy-N-pent-4-ynylbenzamide?
The InChIKey is AXVPHWLWKUCBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-4-8-14-12(16)9-6-5-7-10(13)11(9)15/h1,5-7,15H,3-4,8,13H2,(H,14,16).
What are the key properties of 3-amino-2-hydroxy-N-pent-4-ynylbenzamide?
3-amino-2-hydroxy-N-pent-4-ynylbenzamide has a molecular weight of 218.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-N-pent-4-ynylbenzamide is sourced from PubChem (CID 106219804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).