3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid

C10H11ClN2O5 — CID 107190606

IUPAC3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCCCO
InChIInChI=1S/C10H11ClN2O5/c11-8-5-6(13(17)18)4-7(10(15)16)9(8)12-2-1-3-14/h4-5,12,14H,1-3H2,(H,15,16)
InChIKeyCUVSKJOBFDFINW-UHFFFAOYSA-N
MW274.66 g/mol
LogP1.74
Rot. Bonds6

About 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid

3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid (PubChem CID 107190606) has the molecular formula C10H11ClN2O5 and a molecular weight of 274.66 g/mol. Its IUPAC name is 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
PubChem CID107190606
Molecular FormulaC10H11ClN2O5
Molecular Weight274.66 g/mol
Exact Mass274.04
IUPAC Name3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCCCO
InChIInChI=1S/C10H11ClN2O5/c11-8-5-6(13(17)18)4-7(10(15)16)9(8)12-2-1-3-14/h4-5,12,14H,1-3H2,(H,15,16)
InChIKeyCUVSKJOBFDFINW-UHFFFAOYSA-N
XLogP1.74
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
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-5-nitro-2-(2-pyrazol-1-ylethylamino)benzoic acid
CID 107190315
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
CID 107191316
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
3-chloro-5-nitro-2-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419286
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid (CID 107190606) is 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCCCO.
What is the InChIKey of 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid?
The InChIKey is CUVSKJOBFDFINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O5/c11-8-5-6(13(17)18)4-7(10(15)16)9(8)12-2-1-3-14/h4-5,12,14H,1-3H2,(H,15,16).
What are the key properties of 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid?
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid has a molecular weight of 274.66 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 107190606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).