2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid

C11H14N2O5 — CID 112576944

IUPAC2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
SMILESCC(CO)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7(6-14)5-12-10-8(11(15)16)3-2-4-9(10)13(17)18/h2-4,7,12,14H,5-6H2,1H3,(H,15,16)
InChIKeyQLEQYYJKHPGGRV-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.33
Rot. Bonds6

About 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid

2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid (PubChem CID 112576944) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
PubChem CID112576944
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
SMILESCC(CO)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7(6-14)5-12-10-8(11(15)16)3-2-4-9(10)13(17)18/h2-4,7,12,14H,5-6H2,1H3,(H,15,16)
InChIKeyQLEQYYJKHPGGRV-UHFFFAOYSA-N
XLogP1.33
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.33
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

2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
CID 106350412
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
CID 67803280
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
CID 112580548
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473
3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid
CID 88792928

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid (CID 112576944) is 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid is CC(CO)CNc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid?
The InChIKey is QLEQYYJKHPGGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(6-14)5-12-10-8(11(15)16)3-2-4-9(10)13(17)18/h2-4,7,12,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid?
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 112576944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).