2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile

C16H11ClN4O — CID 39823160

IUPAC2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OCc2cccnc2)c(Cl)c1
InChIInChI=1S/C16H11ClN4O/c17-15-6-14(21-10-13(7-18)8-19)3-4-16(15)22-11-12-2-1-5-20-9-12/h1-6,9-10,21H,11H2
InChIKeyHQJCYODNRBKKLF-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.66
Rot. Bonds5

About 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile

2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile (PubChem CID 39823160) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile
PubChem CID39823160
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OCc2cccnc2)c(Cl)c1
InChIInChI=1S/C16H11ClN4O/c17-15-6-14(21-10-13(7-18)8-19)3-4-16(15)22-11-12-2-1-5-20-9-12/h1-6,9-10,21H,11H2
InChIKeyHQJCYODNRBKKLF-UHFFFAOYSA-N
XLogP3.66
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 121427496
N-[3-chloro-4-(pyridin-3-ylmethoxy)phenyl]-7-fluoroquinoxaline-5-carboxamide
CID 112845425
2-[(pyridin-3-ylmethylamino)methylidene]propanedinitrile
CID 17199659
1-(3-chloro-4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157336
(1S)-1-[3-chloro-4-(pyridin-3-ylmethoxy)phenyl]ethanamine
CID 113389810
(2R)-N-[3-chloro-4-(pyridin-3-ylmethoxy)phenyl]piperidine-2-carboxamide
CID 119846962
N-[3-chloro-4-(pyridin-3-ylmethoxy)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119847003
(3S)-N-[3-chloro-4-(pyridin-3-ylmethoxy)phenyl]oxane-3-carboxamide
CID 124605952
4,5-dichloro-2-(pyridin-3-ylmethoxy)aniline
CID 107498882
[4-chloro-2-methyl-5-(pyridin-3-ylmethoxy)phenyl]boronic acid
CID 56776616
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
2,6-dichloro-4-(pyridin-3-ylmethylamino)phenol
CID 18778349

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile (CID 39823160) is 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(OCc2cccnc2)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is HQJCYODNRBKKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-15-6-14(21-10-13(7-18)8-19)3-4-16(15)22-11-12-2-1-5-20-9-12/h1-6,9-10,21H,11H2.
What are the key properties of 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile?
2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 310.74 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 39823160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).