2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid

C30H28Cl2N6O12 — CID 139074278

IUPAC2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid
SMILESCc1ncc([N+](=O)[O-])n1C[C@@H](CCl)OC(=O)c1ccccc1C(=O)O.Cc1ncc([N+](=O)[O-])n1C[C@@H](CCl)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/2C15H14ClN3O6/c2*1-9-17-7-13(19(23)24)18(9)8-10(6-16)25-15(22)12-5-3-2-4-11(12)14(20)21/h2*2-5,7,10H,6,8H2,1H3,(H,20,21)/t2*10-/m11/s1
InChIKeyPHNIDKUWHVIQTM-IMUCLEIGSA-N
MW735.49 g/mol
LogP4.52
Rot. Bonds14

About 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid

2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid (PubChem CID 139074278) has the molecular formula C30H28Cl2N6O12 and a molecular weight of 735.49 g/mol. Its IUPAC name is 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid
PubChem CID139074278
Molecular FormulaC30H28Cl2N6O12
Molecular Weight735.49 g/mol
Exact Mass734.11
IUPAC Name2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid
SMILESCc1ncc([N+](=O)[O-])n1C[C@@H](CCl)OC(=O)c1ccccc1C(=O)O.Cc1ncc([N+](=O)[O-])n1C[C@@H](CCl)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/2C15H14ClN3O6/c2*1-9-17-7-13(19(23)24)18(9)8-10(6-16)25-15(22)12-5-3-2-4-11(12)14(20)21/h2*2-5,7,10H,6,8H2,1H3,(H,20,21)/t2*10-/m11/s1
InChIKeyPHNIDKUWHVIQTM-IMUCLEIGSA-N
XLogP4.52
TPSA249.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid?
The IUPAC name of 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid (CID 139074278) is 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid.
What is the SMILES notation for 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid?
The canonical SMILES for 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid is Cc1ncc([N+](=O)[O-])n1C[C@@H](CCl)OC(=O)c1ccccc1C(=O)O.Cc1ncc([N+](=O)[O-])n1C[C@@H](CCl)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid?
The InChIKey is PHNIDKUWHVIQTM-IMUCLEIGSA-N. The full InChI is InChI=1S/2C15H14ClN3O6/c2*1-9-17-7-13(19(23)24)18(9)8-10(6-16)25-15(22)12-5-3-2-4-11(12)14(20)21/h2*2-5,7,10H,6,8H2,1H3,(H,20,21)/t2*10-/m11/s1.
What are the key properties of 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid?
2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid has a molecular weight of 735.49 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 139074278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).