benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone

C21H16N6O5 — CID 5209634

IUPACbenzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone
SMILESCc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)n3nnc4ccccc43)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C21H16N6O5/c1-12-7-8-15(13(2)9-12)22-20-18(26(29)30)10-14(11-19(20)27(31)32)21(28)25-17-6-4-3-5-16(17)23-24-25/h3-11,22H,1-2H3
InChIKeyHXTORPJNLJOCLO-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.30
Rot. Bonds5

About benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone

benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone (PubChem CID 5209634) has the molecular formula C21H16N6O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone
PubChem CID5209634
Molecular FormulaC21H16N6O5
Molecular Weight432.40 g/mol
Exact Mass432.12
IUPAC Namebenzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone
SMILESCc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)n3nnc4ccccc43)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C21H16N6O5/c1-12-7-8-15(13(2)9-12)22-20-18(26(29)30)10-14(11-19(20)27(31)32)21(28)25-17-6-4-3-5-16(17)23-24-25/h3-11,22H,1-2H3
InChIKeyHXTORPJNLJOCLO-UHFFFAOYSA-N
XLogP4.30
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241640
benzotriazol-1-yl-(3,5-dichlorophenyl)methanone
CID 146164024
4-(2-methylanilino)-3,5-dinitrobenzohydrazide
CID 132593736
2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid
CID 4014601
2-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 856334
benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone
CID 5209185
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898
(4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone
CID 4634432
(4S)-N-(2,4-dimethylphenyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51406990
1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione
CID 5209378
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
(4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate
CID 53297606

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone (CID 5209634) is benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone is Cc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)n3nnc4ccccc43)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone?
The InChIKey is HXTORPJNLJOCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O5/c1-12-7-8-15(13(2)9-12)22-20-18(26(29)30)10-14(11-19(20)27(31)32)21(28)25-17-6-4-3-5-16(17)23-24-25/h3-11,22H,1-2H3.
What are the key properties of benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone?
benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone has a molecular weight of 432.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone is sourced from PubChem (CID 5209634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).