CID 176997337

C8H9BClNO2 — CID 176997337

IUPAC—
SMILESCO.[B]c1cc(Cl)c(N)c(C=O)c1
InChIInChI=1S/C7H5BClNO.CH4O/c8-5-1-4(3-11)7(10)6(9)2-5;1-2/h1-3H,10H2;2H,1H3
InChIKeyPUBGJTAOUHGDTM-UHFFFAOYSA-N
MW197.43 g/mol
LogP0.14
Rot. Bonds1

About CID 176997337

CID 176997337 (PubChem CID 176997337) has the molecular formula C8H9BClNO2 and a molecular weight of 197.43 g/mol.

Molecular Properties

Compound NameCID 176997337
PubChem CID176997337
Molecular FormulaC8H9BClNO2
Molecular Weight197.43 g/mol
Exact Mass197.04
IUPAC Name—
SMILESCO.[B]c1cc(Cl)c(N)c(C=O)c1
InChIInChI=1S/C7H5BClNO.CH4O/c8-5-1-4(3-11)7(10)6(9)2-5;1-2/h1-3H,10H2;2H,1H3
InChIKeyPUBGJTAOUHGDTM-UHFFFAOYSA-N
XLogP0.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.43
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-chloro-5-methylbenzaldehyde;ethane;methoxymethane
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methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
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2-amino-5-bromo-3-(methyliminomethyl)benzaldehyde
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2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde
CID 87086200
3-amino-6,7-dichloronaphthalene-2-carbaldehyde
CID 57122815
2-amino-5-fluoro-3,4-dimethylbenzaldehyde
CID 175130413
2,3-dichlorobenzaldehyde;methanol
CID 162040206
2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate
CID 20521529
2-amino-4-bromo-5-chlorobenzaldehyde
CID 118953742
(4-amino-3,5-dichlorophenyl) formate
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4-chloro-6-hydroxybenzene-1,3-dicarbaldehyde
CID 177311411

Frequently Asked Questions

What is the IUPAC name of CID 176997337?
The IUPAC name of CID 176997337 (CID 176997337) is not available.
What is the SMILES notation for CID 176997337?
The canonical SMILES for CID 176997337 is CO.[B]c1cc(Cl)c(N)c(C=O)c1.
What is the InChIKey of CID 176997337?
The InChIKey is PUBGJTAOUHGDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClNO.CH4O/c8-5-1-4(3-11)7(10)6(9)2-5;1-2/h1-3H,10H2;2H,1H3.
What are the key properties of CID 176997337?
CID 176997337 has a molecular weight of 197.43 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176997337 is sourced from PubChem (CID 176997337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).