3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H14ClN7O — CID 169346682

IUPAC3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(N2CCOCC2)ccc1Cl)c1nn[nH]n1
InChIInChI=1S/C14H14ClN7O/c15-12-2-1-11(22-3-5-23-6-4-22)7-13(12)17-9-10(8-16)14-18-20-21-19-14/h1-2,7,9,17H,3-6H2,(H,18,19,20,21)
InChIKeySILPXBDMSRKCPP-UHFFFAOYSA-N
MW331.77 g/mol
LogP1.67
Rot. Bonds4

About 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346682) has the molecular formula C14H14ClN7O and a molecular weight of 331.77 g/mol. Its IUPAC name is 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346682
Molecular FormulaC14H14ClN7O
Molecular Weight331.77 g/mol
Exact Mass331.09
IUPAC Name3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(N2CCOCC2)ccc1Cl)c1nn[nH]n1
InChIInChI=1S/C14H14ClN7O/c15-12-2-1-11(22-3-5-23-6-4-22)7-13(12)17-9-10(8-16)14-18-20-21-19-14/h1-2,7,9,17H,3-6H2,(H,18,19,20,21)
InChIKeySILPXBDMSRKCPP-UHFFFAOYSA-N
XLogP1.67
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346682) is 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(N2CCOCC2)ccc1Cl)c1nn[nH]n1.
What is the InChIKey of 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is SILPXBDMSRKCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN7O/c15-12-2-1-11(22-3-5-23-6-4-22)7-13(12)17-9-10(8-16)14-18-20-21-19-14/h1-2,7,9,17H,3-6H2,(H,18,19,20,21).
What are the key properties of 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 331.77 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).