3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid

C12H10ClN3O5 — CID 106373078

IUPAC3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
SMILESCc1cnc(CNc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)o1
InChIInChI=1S/C12H10ClN3O5/c1-6-4-14-10(21-6)5-15-11-8(12(17)18)2-7(16(19)20)3-9(11)13/h2-4,15H,5H2,1H3,(H,17,18)
InChIKeyUEDWPSWZWWLNRC-UHFFFAOYSA-N
MW311.68 g/mol
LogP2.85
Rot. Bonds5

About 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid

3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid (PubChem CID 106373078) has the molecular formula C12H10ClN3O5 and a molecular weight of 311.68 g/mol. Its IUPAC name is 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
PubChem CID106373078
Molecular FormulaC12H10ClN3O5
Molecular Weight311.68 g/mol
Exact Mass311.03
IUPAC Name3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
SMILESCc1cnc(CNc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)o1
InChIInChI=1S/C12H10ClN3O5/c1-6-4-14-10(21-6)5-15-11-8(12(17)18)2-7(16(19)20)3-9(11)13/h2-4,15H,5H2,1H3,(H,17,18)
InChIKeyUEDWPSWZWWLNRC-UHFFFAOYSA-N
XLogP2.85
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
CID 107191316
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-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 107191089
3-hydrazinyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitroaniline
CID 114181142
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid (CID 106373078) is 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid is Cc1cnc(CNc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)o1.
What is the InChIKey of 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid?
The InChIKey is UEDWPSWZWWLNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O5/c1-6-4-14-10(21-6)5-15-11-8(12(17)18)2-7(16(19)20)3-9(11)13/h2-4,15H,5H2,1H3,(H,17,18).
What are the key properties of 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid?
3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid has a molecular weight of 311.68 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 106373078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).