(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone

C14H9ClN4O3 — CID 21210326

IUPAC(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)n2nnc3cc(Cl)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O3/c1-8-6-9(2-4-12(8)19(21)22)14(20)18-13-5-3-10(15)7-11(13)16-17-18/h2-7H,1H3
InChIKeyNWQDESHDMHODSU-UHFFFAOYSA-N
MW316.70 g/mol
LogP2.99
Rot. Bonds2

About (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone

(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone (PubChem CID 21210326) has the molecular formula C14H9ClN4O3 and a molecular weight of 316.70 g/mol. Its IUPAC name is (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone
PubChem CID21210326
Molecular FormulaC14H9ClN4O3
Molecular Weight316.70 g/mol
Exact Mass316.04
IUPAC Name(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)n2nnc3cc(Cl)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O3/c1-8-6-9(2-4-12(8)19(21)22)14(20)18-13-5-3-10(15)7-11(13)16-17-18/h2-7H,1H3
InChIKeyNWQDESHDMHODSU-UHFFFAOYSA-N
XLogP2.99
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone
CID 5209634
(3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone
CID 891721
N'-(2,5-dichlorobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 7910668
(4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate
CID 53297606
(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride
CID 23159814
N-(6-chloropyridazin-3-yl)-3-methyl-4-nitrobenzamide
CID 115608624
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735099
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
CID 66083788
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673

Frequently Asked Questions

What is the IUPAC name of (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone (CID 21210326) is (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)n2nnc3cc(Cl)ccc32)ccc1[N+](=O)[O-].
What is the InChIKey of (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is NWQDESHDMHODSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3/c1-8-6-9(2-4-12(8)19(21)22)14(20)18-13-5-3-10(15)7-11(13)16-17-18/h2-7H,1H3.
What are the key properties of (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone?
(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 316.70 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 21210326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).