N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide

C17H14ClN3O3 — CID 110004538

IUPACN-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide
SMILESO=C(NC(CO)c1ccc(Cl)cc1)c1n[nH]c2ccccc2c1=O
InChIInChI=1S/C17H14ClN3O3/c18-11-7-5-10(6-8-11)14(9-22)19-17(24)15-16(23)12-3-1-2-4-13(12)20-21-15/h1-8,14,22H,9H2,(H,19,24)(H,20,23)
InChIKeyMZBONOCLLOYISN-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.04
Rot. Bonds4

About N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide (PubChem CID 110004538) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide
PubChem CID110004538
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide
SMILESO=C(NC(CO)c1ccc(Cl)cc1)c1n[nH]c2ccccc2c1=O
InChIInChI=1S/C17H14ClN3O3/c18-11-7-5-10(6-8-11)14(9-22)19-17(24)15-16(23)12-3-1-2-4-13(12)20-21-15/h1-8,14,22H,9H2,(H,19,24)(H,20,23)
InChIKeyMZBONOCLLOYISN-UHFFFAOYSA-N
XLogP2.04
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide (CID 110004538) is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide is O=C(NC(CO)c1ccc(Cl)cc1)c1n[nH]c2ccccc2c1=O.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide?
The InChIKey is MZBONOCLLOYISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-11-7-5-10(6-8-11)14(9-22)19-17(24)15-16(23)12-3-1-2-4-13(12)20-21-15/h1-8,14,22H,9H2,(H,19,24)(H,20,23).
What are the key properties of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide?
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide has a molecular weight of 343.77 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 110004538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).