2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid

C16H14N4O6 — CID 13153693

IUPAC2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid
SMILESO=NN(CC(=O)O)c1ccc(-c2ccc(N(CC(=O)O)N=O)cc2)cc1
InChIInChI=1S/C16H14N4O6/c21-15(22)9-19(17-25)13-5-1-11(2-6-13)12-3-7-14(8-4-12)20(18-26)10-16(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKeyDCEAEGSFMRMBDY-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.50
Rot. Bonds9

About 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid

2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid (PubChem CID 13153693) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid
PubChem CID13153693
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC Name2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid
SMILESO=NN(CC(=O)O)c1ccc(-c2ccc(N(CC(=O)O)N=O)cc2)cc1
InChIInChI=1S/C16H14N4O6/c21-15(22)9-19(17-25)13-5-1-11(2-6-13)12-3-7-14(8-4-12)20(18-26)10-16(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKeyDCEAEGSFMRMBDY-UHFFFAOYSA-N
XLogP2.50
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid?
The IUPAC name of 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid (CID 13153693) is 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid.
What is the SMILES notation for 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid?
The canonical SMILES for 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid is O=NN(CC(=O)O)c1ccc(-c2ccc(N(CC(=O)O)N=O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid?
The InChIKey is DCEAEGSFMRMBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c21-15(22)9-19(17-25)13-5-1-11(2-6-13)12-3-7-14(8-4-12)20(18-26)10-16(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid?
2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid has a molecular weight of 358.31 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid is sourced from PubChem (CID 13153693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).