N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide

C14H14ClN3O3 — CID 110449019

IUPACN-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide
SMILESCOc1ccc(Cl)c2c1C(=O)N(CCCNC=O)C2C#N
InChIInChI=1S/C14H14ClN3O3/c1-21-11-4-3-9(15)12-10(7-16)18(14(20)13(11)12)6-2-5-17-8-19/h3-4,8,10H,2,5-6H2,1H3,(H,17,19)
InChIKeyOLDVELDOEUSBBX-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.51
Rot. Bonds6

About N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide

N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide (PubChem CID 110449019) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide.

Molecular Properties

Compound NameN-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide
PubChem CID110449019
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC NameN-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide
SMILESCOc1ccc(Cl)c2c1C(=O)N(CCCNC=O)C2C#N
InChIInChI=1S/C14H14ClN3O3/c1-21-11-4-3-9(15)12-10(7-16)18(14(20)13(11)12)6-2-5-17-8-19/h3-4,8,10H,2,5-6H2,1H3,(H,17,19)
InChIKeyOLDVELDOEUSBBX-UHFFFAOYSA-N
XLogP1.51
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide?
The IUPAC name of N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide (CID 110449019) is N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide.
What is the SMILES notation for N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide?
The canonical SMILES for N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide is COc1ccc(Cl)c2c1C(=O)N(CCCNC=O)C2C#N.
What is the InChIKey of N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide?
The InChIKey is OLDVELDOEUSBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-21-11-4-3-9(15)12-10(7-16)18(14(20)13(11)12)6-2-5-17-8-19/h3-4,8,10H,2,5-6H2,1H3,(H,17,19).
What are the key properties of N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide?
N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide has a molecular weight of 307.74 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide is sourced from PubChem (CID 110449019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).