CID 177403611

C9H8NO2 — CID 177403611

IUPAC—
SMILESCC(=O)/C(=N/[O])c1ccccc1
InChIInChI=1S/C9H8NO2/c1-7(11)9(10-12)8-5-3-2-4-6-8/h2-6H,1H3/b10-9-
InChIKeyCPIMXIRSAXRMBN-KTKRTIGZSA-N
MW162.17 g/mol
LogP1.41
Rot. Bonds2

About CID 177403611

CID 177403611 (PubChem CID 177403611) has the molecular formula C9H8NO2 and a molecular weight of 162.17 g/mol.

Molecular Properties

Compound NameCID 177403611
PubChem CID177403611
Molecular FormulaC9H8NO2
Molecular Weight162.17 g/mol
Exact Mass162.06
IUPAC Name—
SMILESCC(=O)/C(=N/[O])c1ccccc1
InChIInChI=1S/C9H8NO2/c1-7(11)9(10-12)8-5-3-2-4-6-8/h2-6H,1H3/b10-9-
InChIKeyCPIMXIRSAXRMBN-KTKRTIGZSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-(2-oxo-1-phenylpropylidene)amino]carbamate
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acetic acid;1-phenylethanone
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potassium 1-phenylethanone
CID 19980201
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CID 22269591
iron;1-phenylethanone
CID 70488357
(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one
CID 171543521
(2E)-2-(acetylhydrazinylidene)-2-phenylacetate
CID 25141038
1-phenylethanone;hydrate;hydrochloride
CID 21258111

Frequently Asked Questions

What is the IUPAC name of CID 177403611?
The IUPAC name of CID 177403611 (CID 177403611) is not available.
What is the SMILES notation for CID 177403611?
The canonical SMILES for CID 177403611 is CC(=O)/C(=N/[O])c1ccccc1.
What is the InChIKey of CID 177403611?
The InChIKey is CPIMXIRSAXRMBN-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H8NO2/c1-7(11)9(10-12)8-5-3-2-4-6-8/h2-6H,1H3/b10-9-.
What are the key properties of CID 177403611?
CID 177403611 has a molecular weight of 162.17 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177403611 is sourced from PubChem (CID 177403611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).