3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid

C12H15ClN2O5 — CID 107191304

IUPAC3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
SMILESCC(C)(CCO)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-12(2,3-4-16)14-10-8(11(17)18)5-7(15(19)20)6-9(10)13/h5-6,14,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyYEMBMBQMITYOIZ-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.52
Rot. Bonds6

About 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid

3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid (PubChem CID 107191304) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
PubChem CID107191304
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
SMILESCC(C)(CCO)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-12(2,3-4-16)14-10-8(11(17)18)5-7(15(19)20)6-9(10)13/h5-6,14,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyYEMBMBQMITYOIZ-UHFFFAOYSA-N
XLogP2.52
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.52
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

3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
CID 107190519
3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 107191089

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid (CID 107191304) is 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid is CC(C)(CCO)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid?
The InChIKey is YEMBMBQMITYOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-12(2,3-4-16)14-10-8(11(17)18)5-7(15(19)20)6-9(10)13/h5-6,14,16H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid?
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid has a molecular weight of 302.71 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107191304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).