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

C13H15ClN2O5 — CID 107190460

IUPAC3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCC1CCCCO1
InChIInChI=1S/C13H15ClN2O5/c14-11-6-8(16(19)20)5-10(13(17)18)12(11)15-7-9-3-1-2-4-21-9/h5-6,9,15H,1-4,7H2,(H,17,18)
InChIKeySPKZZUIFHPFJOX-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.93
Rot. Bonds5

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

3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid (PubChem CID 107190460) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
PubChem CID107190460
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCC1CCCCO1
InChIInChI=1S/C13H15ClN2O5/c14-11-6-8(16(19)20)5-10(13(17)18)12(11)15-7-9-3-1-2-4-21-9/h5-6,9,15H,1-4,7H2,(H,17,18)
InChIKeySPKZZUIFHPFJOX-UHFFFAOYSA-N
XLogP2.93
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.93
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-2-ylmethylamino)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

3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
6-chloro-4-nitro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 113346443
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid
CID 107191107
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid
CID 107190717
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-5-nitro-2-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419286
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
4-bromo-2,6-dichloro-N-(oxan-2-ylmethyl)aniline
CID 43591868
3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
CID 107190519
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid (CID 107190460) is 3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCC1CCCCO1.
What is the InChIKey of 3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid?
The InChIKey is SPKZZUIFHPFJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c14-11-6-8(16(19)20)5-10(13(17)18)12(11)15-7-9-3-1-2-4-21-9/h5-6,9,15H,1-4,7H2,(H,17,18).
What are the key properties of 3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid?
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.93, 5 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-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 107190460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).