3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid

C10H12N2O5 — CID 62487645

IUPAC3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
SMILESCc1c(NCCO)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-6-8(11-2-3-13)4-7(10(14)15)5-9(6)12(16)17/h4-5,11,13H,2-3H2,1H3,(H,14,15)
InChIKeyKNLOYYVPZKSVRO-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.01
Rot. Bonds5

About 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid

3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid (PubChem CID 62487645) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
PubChem CID62487645
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
SMILESCc1c(NCCO)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-6-8(11-2-3-13)4-7(10(14)15)5-9(6)12(16)17/h4-5,11,13H,2-3H2,1H3,(H,14,15)
InChIKeyKNLOYYVPZKSVRO-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106429648
4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid
CID 114264915
4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106401059
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 82873361
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
CID 106345786
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid
CID 107585738
CID 87923408
CID 87923408

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid (CID 62487645) is 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid is Cc1c(NCCO)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid?
The InChIKey is KNLOYYVPZKSVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-6-8(11-2-3-13)4-7(10(14)15)5-9(6)12(16)17/h4-5,11,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid?
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 62487645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).