N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide

C15H12ClN3O3 — CID 2455905

IUPACN-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide
SMILESN#Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl
InChIInChI=1S/C15H12ClN3O3/c16-12-8-11(4-3-10(12)9-17)19-14(20)5-6-18-15(21)13-2-1-7-22-13/h1-4,7-8H,5-6H2,(H,18,21)(H,19,20)
InChIKeyGCKGOJCBTXLZFQ-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.56
Rot. Bonds5

About N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide

N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide (PubChem CID 2455905) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide
PubChem CID2455905
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC NameN-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide
SMILESN#Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl
InChIInChI=1S/C15H12ClN3O3/c16-12-8-11(4-3-10(12)9-17)19-14(20)5-6-18-15(21)13-2-1-7-22-13/h1-4,7-8H,5-6H2,(H,18,21)(H,19,20)
InChIKeyGCKGOJCBTXLZFQ-UHFFFAOYSA-N
XLogP2.56
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide (CID 2455905) is N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide is N#Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl.
What is the InChIKey of N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide?
The InChIKey is GCKGOJCBTXLZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c16-12-8-11(4-3-10(12)9-17)19-14(20)5-6-18-15(21)13-2-1-7-22-13/h1-4,7-8H,5-6H2,(H,18,21)(H,19,20).
What are the key properties of N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide?
N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide has a molecular weight of 317.73 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 2455905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).