3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide

C11H12ClN5O2 — CID 5064903

IUPAC3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide
SMILESCOc1cc(NC(=O)CCCl)cc(-n2cnnn2)c1
InChIInChI=1S/C11H12ClN5O2/c1-19-10-5-8(14-11(18)2-3-12)4-9(6-10)17-7-13-15-16-17/h4-7H,2-3H2,1H3,(H,14,18)
InChIKeyZCNBEMPEAZZCTP-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.24
Rot. Bonds5

About 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide

3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide (PubChem CID 5064903) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide
PubChem CID5064903
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide
SMILESCOc1cc(NC(=O)CCCl)cc(-n2cnnn2)c1
InChIInChI=1S/C11H12ClN5O2/c1-19-10-5-8(14-11(18)2-3-12)4-9(6-10)17-7-13-15-16-17/h4-7H,2-3H2,1H3,(H,14,18)
InChIKeyZCNBEMPEAZZCTP-UHFFFAOYSA-N
XLogP1.24
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide?
The IUPAC name of 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide (CID 5064903) is 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide is COc1cc(NC(=O)CCCl)cc(-n2cnnn2)c1.
What is the InChIKey of 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide?
The InChIKey is ZCNBEMPEAZZCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-19-10-5-8(14-11(18)2-3-12)4-9(6-10)17-7-13-15-16-17/h4-7H,2-3H2,1H3,(H,14,18).
What are the key properties of 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide?
3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide has a molecular weight of 281.70 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 5064903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).