3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate

C10H9NO7 — CID 2769590

IUPAC3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate
SMILESO.O=C/C(=C\O)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H7NO6.H2O/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17;/h1-5,12H,(H,14,15);1H2/b7-4+;
InChIKeyAZHSUYDMDYFJON-KQGICBIGSA-N
MW255.18 g/mol
LogP0.57
Rot. Bonds4

About 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate

3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate (PubChem CID 2769590) has the molecular formula C10H9NO7 and a molecular weight of 255.18 g/mol. Its IUPAC name is 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate.

Molecular Properties

Compound Name3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate
PubChem CID2769590
Molecular FormulaC10H9NO7
Molecular Weight255.18 g/mol
Exact Mass255.04
IUPAC Name3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate
SMILESO.O=C/C(=C\O)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H7NO6.H2O/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17;/h1-5,12H,(H,14,15);1H2/b7-4+;
InChIKeyAZHSUYDMDYFJON-KQGICBIGSA-N
XLogP0.57
TPSA149.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid
CID 3795170
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid
CID 2736544
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
2-nitro-5-(2-phenylacetyl)benzoic acid
CID 70152751
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
3-(1-fluoroethyl)-4-nitrobenzoic acid
CID 174733144
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
5-(hydroxyiminomethyl)-2-nitrobenzoic acid
CID 172829648
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate?
The IUPAC name of 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate (CID 2769590) is 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate.
What is the SMILES notation for 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate?
The canonical SMILES for 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate is O.O=C/C(=C\O)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate?
The InChIKey is AZHSUYDMDYFJON-KQGICBIGSA-N. The full InChI is InChI=1S/C10H7NO6.H2O/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17;/h1-5,12H,(H,14,15);1H2/b7-4+;.
What are the key properties of 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate?
3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate has a molecular weight of 255.18 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate is sourced from PubChem (CID 2769590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).