4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid

C10H11NO5 — CID 66583801

IUPAC4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
SMILESCC(CO)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-6(5-12)8-3-2-7(10(13)14)4-9(8)11(15)16/h2-4,6,12H,5H2,1H3,(H,13,14)
InChIKeyFAVYMUVBIZBONR-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.39
Rot. Bonds4

About 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid

4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid (PubChem CID 66583801) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
PubChem CID66583801
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
SMILESCC(CO)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-6(5-12)8-3-2-7(10(13)14)4-9(8)11(15)16/h2-4,6,12H,5H2,1H3,(H,13,14)
InChIKeyFAVYMUVBIZBONR-UHFFFAOYSA-N
XLogP1.39
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.39
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'}

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Related Compounds

N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 144534888
3-(1-fluoroethyl)-4-nitrobenzoic acid
CID 174733144
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone
CID 99830178
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one
CID 67094885
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
CID 106177297
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
CID 112660417

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid (CID 66583801) is 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid is CC(CO)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid?
The InChIKey is FAVYMUVBIZBONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-6(5-12)8-3-2-7(10(13)14)4-9(8)11(15)16/h2-4,6,12H,5H2,1H3,(H,13,14).
What are the key properties of 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid?
4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid has a molecular weight of 225.20 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 66583801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).