1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine

C11H11Cl2N5O — CID 75083513

IUPAC1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine
SMILESCON=C(CCc1nn[nH]n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N5O/c1-19-16-10(4-5-11-14-17-18-15-11)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3,(H,14,15,17,18)
InChIKeyNBRFCXHKMHWTTN-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.49
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine

1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine (PubChem CID 75083513) has the molecular formula C11H11Cl2N5O and a molecular weight of 300.15 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine
PubChem CID75083513
Molecular FormulaC11H11Cl2N5O
Molecular Weight300.15 g/mol
Exact Mass299.03
IUPAC Name1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine
SMILESCON=C(CCc1nn[nH]n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N5O/c1-19-16-10(4-5-11-14-17-18-15-11)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3,(H,14,15,17,18)
InChIKeyNBRFCXHKMHWTTN-UHFFFAOYSA-N
XLogP2.49
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine (CID 75083513) is 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine is CON=C(CCc1nn[nH]n1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine?
The InChIKey is NBRFCXHKMHWTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5O/c1-19-16-10(4-5-11-14-17-18-15-11)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3,(H,14,15,17,18).
What are the key properties of 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine?
1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine has a molecular weight of 300.15 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine is sourced from PubChem (CID 75083513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).