4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid

C11H11FN2O7 — CID 171900130

IUPAC4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid
SMILESNC(=O)CC(O)C(O)c1cc([N+](=O)[O-])c(C(=O)O)cc1F
InChIInChI=1S/C11H11FN2O7/c12-6-1-5(11(18)19)7(14(20)21)2-4(6)10(17)8(15)3-9(13)16/h1-2,8,10,15,17H,3H2,(H2,13,16)(H,18,19)
InChIKeySJCVLAPYJWXXEZ-UHFFFAOYSA-N
MW302.21 g/mol
LogP-0.30
Rot. Bonds6

About 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid

4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid (PubChem CID 171900130) has the molecular formula C11H11FN2O7 and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid
PubChem CID171900130
Molecular FormulaC11H11FN2O7
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid
SMILESNC(=O)CC(O)C(O)c1cc([N+](=O)[O-])c(C(=O)O)cc1F
InChIInChI=1S/C11H11FN2O7/c12-6-1-5(11(18)19)7(14(20)21)2-4(6)10(17)8(15)3-9(13)16/h1-2,8,10,15,17H,3H2,(H2,13,16)(H,18,19)
InChIKeySJCVLAPYJWXXEZ-UHFFFAOYSA-N
XLogP-0.30
TPSA163.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
CID 131417827
4-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899858
4-(5-fluoro-2-methyl-3-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899844
4-(5-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899616
4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899617
4-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899800
3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
CID 170828689
2-(difluoromethyl)-5-fluoro-4-nitrobenzoic acid
CID 131431782
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171899442
3,4-dihydroxy-4-(2-methyl-3-nitrophenyl)butanamide
CID 171899655
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid?
The IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid (CID 171900130) is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid is NC(=O)CC(O)C(O)c1cc([N+](=O)[O-])c(C(=O)O)cc1F.
What is the InChIKey of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid?
The InChIKey is SJCVLAPYJWXXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O7/c12-6-1-5(11(18)19)7(14(20)21)2-4(6)10(17)8(15)3-9(13)16/h1-2,8,10,15,17H,3H2,(H2,13,16)(H,18,19).
What are the key properties of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid?
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid has a molecular weight of 302.21 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 171900130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).