4-[nitroso(propyl)amino]benzoic acid

C10H12N2O3 — CID 54533952

IUPAC4-[nitroso(propyl)amino]benzoic acid
SMILESCCCN(N=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12N2O3/c1-2-7-12(11-15)9-5-3-8(4-6-9)10(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyYYLUNIWWZGBLIY-UHFFFAOYSA-N
MW208.22 g/mol
LogP2.28
Rot. Bonds5

About 4-[nitroso(propyl)amino]benzoic acid

4-[nitroso(propyl)amino]benzoic acid (PubChem CID 54533952) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-[nitroso(propyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[nitroso(propyl)amino]benzoic acid
PubChem CID54533952
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-[nitroso(propyl)amino]benzoic acid
SMILESCCCN(N=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12N2O3/c1-2-7-12(11-15)9-5-3-8(4-6-9)10(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyYYLUNIWWZGBLIY-UHFFFAOYSA-N
XLogP2.28
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.28
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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Related Compounds

4-[carboxymethyl(nitroso)amino]benzoic acid
CID 71335763
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-[bis(ethylsulfonyl)amino]benzoic acid
CID 138334549
4-[propyl(propylsulfonyl)amino]benzoic acid
CID 54347808
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
propanoic acid;terephthalic acid
CID 158352815
4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol
CID 144503984

Frequently Asked Questions

What is the IUPAC name of 4-[nitroso(propyl)amino]benzoic acid?
The IUPAC name of 4-[nitroso(propyl)amino]benzoic acid (CID 54533952) is 4-[nitroso(propyl)amino]benzoic acid.
What is the SMILES notation for 4-[nitroso(propyl)amino]benzoic acid?
The canonical SMILES for 4-[nitroso(propyl)amino]benzoic acid is CCCN(N=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[nitroso(propyl)amino]benzoic acid?
The InChIKey is YYLUNIWWZGBLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-2-7-12(11-15)9-5-3-8(4-6-9)10(13)14/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of 4-[nitroso(propyl)amino]benzoic acid?
4-[nitroso(propyl)amino]benzoic acid has a molecular weight of 208.22 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[nitroso(propyl)amino]benzoic acid is sourced from PubChem (CID 54533952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).