3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid

C11H13ClN2O6 — CID 107190798

IUPAC3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
SMILESCOCC(O)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13ClN2O6/c1-20-5-7(15)4-13-10-8(11(16)17)2-6(14(18)19)3-9(10)12/h2-3,7,13,15H,4-5H2,1H3,(H,16,17)
InChIKeyIZSPAOSZCYRALA-UHFFFAOYSA-N
MW304.69 g/mol
LogP1.37
Rot. Bonds7

About 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid

3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid (PubChem CID 107190798) has the molecular formula C11H13ClN2O6 and a molecular weight of 304.69 g/mol. Its IUPAC name is 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
PubChem CID107190798
Molecular FormulaC11H13ClN2O6
Molecular Weight304.69 g/mol
Exact Mass304.05
IUPAC Name3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
SMILESCOCC(O)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13ClN2O6/c1-20-5-7(15)4-13-10-8(11(16)17)2-6(14(18)19)3-9(10)12/h2-3,7,13,15H,4-5H2,1H3,(H,16,17)
InChIKeyIZSPAOSZCYRALA-UHFFFAOYSA-N
XLogP1.37
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 51.37
H-Bond Donors ≤ 53
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

3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid (CID 107190798) is 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid is COCC(O)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid?
The InChIKey is IZSPAOSZCYRALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O6/c1-20-5-7(15)4-13-10-8(11(16)17)2-6(14(18)19)3-9(10)12/h2-3,7,13,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid?
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid has a molecular weight of 304.69 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).