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

C12H14N2O2 — CID 116642602

IUPAC3-amino-2-hydroxy-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1cccc(N)c1O
InChIInChI=1S/C12H14N2O2/c1-2-3-4-8-14-12(16)9-6-5-7-10(13)11(9)15/h5-7,15H,4,8,13H2,1H3,(H,14,16)
InChIKeyWERRUAWGPDJXDO-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.12
Rot. Bonds3

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

3-amino-2-hydroxy-N-pent-3-ynylbenzamide (PubChem CID 116642602) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-amino-2-hydroxy-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name3-amino-2-hydroxy-N-pent-3-ynylbenzamide
PubChem CID116642602
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-amino-2-hydroxy-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1cccc(N)c1O
InChIInChI=1S/C12H14N2O2/c1-2-3-4-8-14-12(16)9-6-5-7-10(13)11(9)15/h5-7,15H,4,8,13H2,1H3,(H,14,16)
InChIKeyWERRUAWGPDJXDO-UHFFFAOYSA-N
XLogP1.12
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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-2-hydroxy-N-pent-4-ynylbenzamide
CID 106219804
3-amino-N-hex-5-ynyl-2-hydroxybenzamide
CID 114158327
2-methoxy-N-pent-3-ynylbenzamide
CID 115977258
2-amino-4-methoxy-N-pent-3-ynylbenzamide
CID 116644060
3-amino-N-[2-(furan-2-yl)ethyl]-2-hydroxybenzamide
CID 113386431
3-amino-4-methyl-N-pent-3-ynylbenzamide
CID 116642528
4-(aminomethyl)-N-pent-3-ynylbenzamide
CID 116644093
3-amino-4-fluoro-N-pent-3-ynylbenzamide
CID 116642578
3-amino-2-hydroxy-N-(3-methylpentan-3-yl)benzamide
CID 114174076
2,5-difluoro-N-pent-3-ynylbenzamide
CID 115977378
6-fluoro-N-pent-3-ynylpyridine-2-carboxamide
CID 104581025
2,4-dibromo-N-pent-3-ynylbenzamide
CID 104581244

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-N-pent-3-ynylbenzamide?
The IUPAC name of 3-amino-2-hydroxy-N-pent-3-ynylbenzamide (CID 116642602) is 3-amino-2-hydroxy-N-pent-3-ynylbenzamide.
What is the SMILES notation for 3-amino-2-hydroxy-N-pent-3-ynylbenzamide?
The canonical SMILES for 3-amino-2-hydroxy-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1cccc(N)c1O.
What is the InChIKey of 3-amino-2-hydroxy-N-pent-3-ynylbenzamide?
The InChIKey is WERRUAWGPDJXDO-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/h5-7,15H,4,8,13H2,1H3,(H,14,16).
What are the key properties of 3-amino-2-hydroxy-N-pent-3-ynylbenzamide?
3-amino-2-hydroxy-N-pent-3-ynylbenzamide has a molecular weight of 218.26 g/mol, XLogP of 1.12, 3 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-3-ynylbenzamide is sourced from PubChem (CID 116642602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).