1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one

C9H9NO — CID 143803269

IUPAC1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one
SMILESCC(=O)CC1=CC=NC=C=C1
InChIInChI=1S/C9H9NO/c1-8(11)7-9-3-2-5-10-6-4-9/h3-6H,7H2,1H3
InChIKeyXQJLSZRWVVAGCE-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.65
Rot. Bonds2

About 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one

1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one (PubChem CID 143803269) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one
PubChem CID143803269
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one
SMILESCC(=O)CC1=CC=NC=C=C1
InChIInChI=1S/C9H9NO/c1-8(11)7-9-3-2-5-10-6-4-9/h3-6H,7H2,1H3
InChIKeyXQJLSZRWVVAGCE-UHFFFAOYSA-N
XLogP1.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one?
The IUPAC name of 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one (CID 143803269) is 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one.
What is the SMILES notation for 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one?
The canonical SMILES for 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one is CC(=O)CC1=CC=NC=C=C1.
What is the InChIKey of 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one?
The InChIKey is XQJLSZRWVVAGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-8(11)7-9-3-2-5-10-6-4-9/h3-6H,7H2,1H3.
What are the key properties of 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one?
1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one has a molecular weight of 147.18 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azacyclohepta-1,3,5,6-tetraen-4-yl)propan-2-one is sourced from PubChem (CID 143803269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).