5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid

C10H12N2O5 — CID 63265011

IUPAC5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
SMILESCC(CO)Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H12N2O5/c1-6(5-13)11-7-2-3-9(12(16)17)8(4-7)10(14)15/h2-4,6,11,13H,5H2,1H3,(H,14,15)
InChIKeyDVDCIDYMWQSYKM-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.09
Rot. Bonds5

About 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid

5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid (PubChem CID 63265011) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
PubChem CID63265011
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
SMILESCC(CO)Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H12N2O5/c1-6(5-13)11-7-2-3-9(12(16)17)8(4-7)10(14)15/h2-4,6,11,13H,5H2,1H3,(H,14,15)
InChIKeyDVDCIDYMWQSYKM-UHFFFAOYSA-N
XLogP1.09
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.09
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

5-(hexan-3-ylamino)-2-nitrobenzoic acid
CID 62119512
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone
CID 124725743
5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 114108244
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
CID 106256993
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
CID 114417613

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid?
The IUPAC name of 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid (CID 63265011) is 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid?
The canonical SMILES for 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid is CC(CO)Nc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid?
The InChIKey is DVDCIDYMWQSYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-6(5-13)11-7-2-3-9(12(16)17)8(4-7)10(14)15/h2-4,6,11,13H,5H2,1H3,(H,14,15).
What are the key properties of 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid?
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 63265011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).