[(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium

C12H14ClN2O6+ — CID 78225294

IUPAC[(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium
SMILES[NH3+][C@@H](Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)/p+1/t9-/m0/s1
InChIKeyDRCLPFURMHGQPC-VIFPVBQESA-O
MW317.71 g/mol
LogP0.50
Rot. Bonds7

About [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium

[(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium (PubChem CID 78225294) has the molecular formula C12H14ClN2O6+ and a molecular weight of 317.71 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium
PubChem CID78225294
Molecular FormulaC12H14ClN2O6+
Molecular Weight317.71 g/mol
Exact Mass317.05
IUPAC Name[(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium
SMILES[NH3+][C@@H](Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)/p+1/t9-/m0/s1
InChIKeyDRCLPFURMHGQPC-VIFPVBQESA-O
XLogP0.50
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium?
The IUPAC name of [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium (CID 78225294) is [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium.
What is the SMILES notation for [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium?
The canonical SMILES for [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium is [NH3+][C@@H](Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium?
The InChIKey is DRCLPFURMHGQPC-VIFPVBQESA-O. The full InChI is InChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)/p+1/t9-/m0/s1.
What are the key properties of [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium?
[(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium has a molecular weight of 317.71 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium is sourced from PubChem (CID 78225294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).