3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid

C13H17N3O3 — CID 174874628

IUPAC3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
SMILESO=Nc1cc(C(=O)O)ccc1NCCN1CCCC1
InChIInChI=1S/C13H17N3O3/c17-13(18)10-3-4-11(12(9-10)15-19)14-5-8-16-6-1-2-7-16/h3-4,9,14H,1-2,5-8H2,(H,17,18)
InChIKeyGBSVTICLFFGHBS-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.29
Rot. Bonds6

About 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid

3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid (PubChem CID 174874628) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
PubChem CID174874628
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
SMILESO=Nc1cc(C(=O)O)ccc1NCCN1CCCC1
InChIInChI=1S/C13H17N3O3/c17-13(18)10-3-4-11(12(9-10)15-19)14-5-8-16-6-1-2-7-16/h3-4,9,14H,1-2,5-8H2,(H,17,18)
InChIKeyGBSVTICLFFGHBS-UHFFFAOYSA-N
XLogP2.29
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 62993477
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N-[2-(azepan-1-yl)ethyl]-4-nitrosonaphthalen-1-amine
CID 125480848
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
3-amino-N-methyl-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 82988789
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
4-amino-N-ethyl-3-(2-piperidin-1-ylethylamino)benzamide
CID 63361068
6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid
CID 30056609
2-amino-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 115545405
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111

Frequently Asked Questions

What is the IUPAC name of 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid?
The IUPAC name of 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid (CID 174874628) is 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid.
What is the SMILES notation for 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid?
The canonical SMILES for 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid is O=Nc1cc(C(=O)O)ccc1NCCN1CCCC1.
What is the InChIKey of 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid?
The InChIKey is GBSVTICLFFGHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-13(18)10-3-4-11(12(9-10)15-19)14-5-8-16-6-1-2-7-16/h3-4,9,14H,1-2,5-8H2,(H,17,18).
What are the key properties of 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid?
3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid has a molecular weight of 263.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid is sourced from PubChem (CID 174874628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).