3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid

C12H13ClN2O5 — CID 107190717

IUPAC3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NC1CCCOC1
InChIInChI=1S/C12H13ClN2O5/c13-10-5-8(15(18)19)4-9(12(16)17)11(10)14-7-2-1-3-20-6-7/h4-5,7,14H,1-3,6H2,(H,16,17)
InChIKeyJVCDDOFJRNBUPR-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.54
Rot. Bonds4

About 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid

3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid (PubChem CID 107190717) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid
PubChem CID107190717
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NC1CCCOC1
InChIInChI=1S/C12H13ClN2O5/c13-10-5-8(15(18)19)4-9(12(16)17)11(10)14-7-2-1-3-20-6-7/h4-5,7,14H,1-3,6H2,(H,16,17)
InChIKeyJVCDDOFJRNBUPR-UHFFFAOYSA-N
XLogP2.54
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.54
H-Bond Donors ≤ 52
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'}

Analyze 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid
CID 107195861
3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 107191432
3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid
CID 107191107
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460
N-(3-hydrazinyl-5-nitrophenyl)oxan-3-amine
CID 80914766
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
CID 107190519
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
2-iodo-5-nitro-N-(oxan-3-yl)benzamide
CID 63363525
2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline
CID 50879522
3-methyl-2-(oxan-3-ylamino)benzoic acid
CID 107112191
4-nitro-N-(oxan-3-yl)pyridin-2-amine
CID 63363722

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid (CID 107190717) is 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NC1CCCOC1.
What is the InChIKey of 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid?
The InChIKey is JVCDDOFJRNBUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-10-5-8(15(18)19)4-9(12(16)17)11(10)14-7-2-1-3-20-6-7/h4-5,7,14H,1-3,6H2,(H,16,17).
What are the key properties of 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid?
3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid has a molecular weight of 300.70 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid is sourced from PubChem (CID 107190717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).