2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid

C10H7NO5 — CID 169485708

IUPAC2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C#CCO
InChIInChI=1S/C10H7NO5/c12-5-1-2-7-3-4-8(11(15)16)6-9(7)10(13)14/h3-4,6,12H,5H2,(H,13,14)
InChIKeyVDHVBNRMOSHFQQ-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.64
Rot. Bonds2

About 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid

2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid (PubChem CID 169485708) has the molecular formula C10H7NO5 and a molecular weight of 221.17 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid
PubChem CID169485708
Molecular FormulaC10H7NO5
Molecular Weight221.17 g/mol
Exact Mass221.03
IUPAC Name2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C#CCO
InChIInChI=1S/C10H7NO5/c12-5-1-2-7-3-4-8(11(15)16)6-9(7)10(13)14/h3-4,6,12H,5H2,(H,13,14)
InChIKeyVDHVBNRMOSHFQQ-UHFFFAOYSA-N
XLogP0.64
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyprop-1-ynyl)-4-nitrobenzoic acid
CID 169485707
2-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoic acid
CID 170473941
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid
CID 170473940
CID 161054765
CID 161054765
2-iodo-5-nitrobenzoic acid
CID 3848745
2-cyano-4-nitrobenzoic acid
CID 14468708
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid (CID 169485708) is 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid?
The InChIKey is VDHVBNRMOSHFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5/c12-5-1-2-7-3-4-8(11(15)16)6-9(7)10(13)14/h3-4,6,12H,5H2,(H,13,14).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid?
2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid has a molecular weight of 221.17 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid is sourced from PubChem (CID 169485708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).