(2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid

C15H13ClN2O3 — CID 3246683

IUPAC(2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid
SMILESO=NN(Cc1ccc(Cl)cc1)[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C15H13ClN2O3/c16-13-8-6-11(7-9-13)10-18(17-21)14(15(19)20)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,20)/t14-/m1/s1
InChIKeyWBRGEXSDDDAVMU-CQSZACIVSA-N
MW304.73 g/mol
LogP3.65
Rot. Bonds6

About (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid

(2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid (PubChem CID 3246683) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid
PubChem CID3246683
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid
SMILESO=NN(Cc1ccc(Cl)cc1)[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C15H13ClN2O3/c16-13-8-6-11(7-9-13)10-18(17-21)14(15(19)20)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,20)/t14-/m1/s1
InChIKeyWBRGEXSDDDAVMU-CQSZACIVSA-N
XLogP3.65
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid (CID 3246683) is (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid is O=NN(Cc1ccc(Cl)cc1)[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid?
The InChIKey is WBRGEXSDDDAVMU-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-13-8-6-11(7-9-13)10-18(17-21)14(15(19)20)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid?
(2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid has a molecular weight of 304.73 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl-nitrosoamino]-2-phenylacetic acid is sourced from PubChem (CID 3246683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).