3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid

C12H13ClN2O5 — CID 107190891

IUPAC3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCC1CC(O)C1
InChIInChI=1S/C12H13ClN2O5/c13-10-4-7(15(19)20)3-9(12(17)18)11(10)14-5-6-1-8(16)2-6/h3-4,6,8,14,16H,1-2,5H2,(H,17,18)
InChIKeyGGBACWSJZPDNCN-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.13
Rot. Bonds5

About 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid

3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid (PubChem CID 107190891) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
PubChem CID107190891
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCC1CC(O)C1
InChIInChI=1S/C12H13ClN2O5/c13-10-4-7(15(19)20)3-9(12(17)18)11(10)14-5-6-1-8(16)2-6/h3-4,6,8,14,16H,1-2,5H2,(H,17,18)
InChIKeyGGBACWSJZPDNCN-UHFFFAOYSA-N
XLogP2.13
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.13
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-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460
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-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
CID 107191316
3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373078
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid (CID 107190891) is 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCC1CC(O)C1.
What is the InChIKey of 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid?
The InChIKey is GGBACWSJZPDNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-10-4-7(15(19)20)3-9(12(17)18)11(10)14-5-6-1-8(16)2-6/h3-4,6,8,14,16H,1-2,5H2,(H,17,18).
What are the key properties of 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid?
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid has a molecular weight of 300.70 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).