4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid

C11H13FN2O5 — CID 83177095

IUPAC4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
SMILESCC(CCO)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN2O5/c1-6(2-3-15)13-9-4-7(11(16)17)10(14(18)19)5-8(9)12/h4-6,13,15H,2-3H2,1H3,(H,16,17)
InChIKeyBHRPMYLBQNYHSH-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.61
Rot. Bonds6

About 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid

4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid (PubChem CID 83177095) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
PubChem CID83177095
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
SMILESCC(CCO)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN2O5/c1-6(2-3-15)13-9-4-7(11(16)17)10(14(18)19)5-8(9)12/h4-6,13,15H,2-3H2,1H3,(H,16,17)
InChIKeyBHRPMYLBQNYHSH-UHFFFAOYSA-N
XLogP1.61
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
CID 113477603
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
CID 82937639
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
CID 131417827
5-chloro-2-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83176856
4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293425
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
CID 113442894

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid?
The IUPAC name of 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid (CID 83177095) is 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid?
The canonical SMILES for 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid is CC(CCO)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid?
The InChIKey is BHRPMYLBQNYHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-6(2-3-15)13-9-4-7(11(16)17)10(14(18)19)5-8(9)12/h4-6,13,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid?
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid has a molecular weight of 272.23 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 83177095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).