2-chloro-4-(3-nitrophenyl)-1,3,5-triazine

C9H5ClN4O2 — CID 50998940

IUPAC2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
SMILESO=[N+]([O-])c1cccc(-c2ncnc(Cl)n2)c1
InChIInChI=1S/C9H5ClN4O2/c10-9-12-5-11-8(13-9)6-2-1-3-7(4-6)14(15)16/h1-5H
InChIKeyXKTNKDXCEGXHEA-UHFFFAOYSA-N
MW236.62 g/mol
LogP2.10
Rot. Bonds2

About 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine

2-chloro-4-(3-nitrophenyl)-1,3,5-triazine (PubChem CID 50998940) has the molecular formula C9H5ClN4O2 and a molecular weight of 236.62 g/mol. Its IUPAC name is 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
PubChem CID50998940
Molecular FormulaC9H5ClN4O2
Molecular Weight236.62 g/mol
Exact Mass236.01
IUPAC Name2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
SMILESO=[N+]([O-])c1cccc(-c2ncnc(Cl)n2)c1
InChIInChI=1S/C9H5ClN4O2/c10-9-12-5-11-8(13-9)6-2-1-3-7(4-6)14(15)16/h1-5H
InChIKeyXKTNKDXCEGXHEA-UHFFFAOYSA-N
XLogP2.10
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.62
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-(3-nitrophenyl)-3-phenylbenzene
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4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine
CID 63548439
2-(3-chlorophenyl)-5-nitropyrimidine
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CID 877489
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
7-chloro-2-(3-nitrophenyl)-[1,3]oxazolo[5,4-d]pyrimidine;methanamine
CID 158563316
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
CID 62757546
(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287722

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine (CID 50998940) is 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine is O=[N+]([O-])c1cccc(-c2ncnc(Cl)n2)c1.
What is the InChIKey of 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine?
The InChIKey is XKTNKDXCEGXHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4O2/c10-9-12-5-11-8(13-9)6-2-1-3-7(4-6)14(15)16/h1-5H.
What are the key properties of 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine?
2-chloro-4-(3-nitrophenyl)-1,3,5-triazine has a molecular weight of 236.62 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine is sourced from PubChem (CID 50998940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).