1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea

C14H16N3O2+ — CID 3692752

IUPAC1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea
SMILESNC(=O)N(O)CC1CC1c1cc[nH+]c2ccccc12
InChIInChI=1S/C14H15N3O2/c15-14(18)17(19)8-9-7-12(9)10-5-6-16-13-4-2-1-3-11(10)13/h1-6,9,12,19H,7-8H2,(H2,15,18)/p+1
InChIKeyZMPRDPXDAJSVSE-UHFFFAOYSA-O
MW258.30 g/mol
LogP1.53
Rot. Bonds3

About 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea

1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea (PubChem CID 3692752) has the molecular formula C14H16N3O2+ and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea
PubChem CID3692752
Molecular FormulaC14H16N3O2+
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea
SMILESNC(=O)N(O)CC1CC1c1cc[nH+]c2ccccc12
InChIInChI=1S/C14H15N3O2/c15-14(18)17(19)8-9-7-12(9)10-5-6-16-13-4-2-1-3-11(10)13/h1-6,9,12,19H,7-8H2,(H2,15,18)/p+1
InChIKeyZMPRDPXDAJSVSE-UHFFFAOYSA-O
XLogP1.53
TPSA80.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea?
The IUPAC name of 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea (CID 3692752) is 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea?
The canonical SMILES for 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea is NC(=O)N(O)CC1CC1c1cc[nH+]c2ccccc12.
What is the InChIKey of 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea?
The InChIKey is ZMPRDPXDAJSVSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3O2/c15-14(18)17(19)8-9-7-12(9)10-5-6-16-13-4-2-1-3-11(10)13/h1-6,9,12,19H,7-8H2,(H2,15,18)/p+1.
What are the key properties of 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea?
1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea has a molecular weight of 258.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(2-quinolin-1-ium-4-ylcyclopropyl)methyl]urea is sourced from PubChem (CID 3692752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).