2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide

C24H23N5O3 — CID 3966652

IUPAC2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C24H23N5O3/c1-14(2)17-8-10-18(11-9-17)28-26-21-12-15(3)20(13-22(21)27-28)25-24(30)19-6-5-7-23(16(19)4)29(31)32/h5-14H,1-4H3,(H,25,30)
InChIKeyMWNDQIQGNCZKAD-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.32
Rot. Bonds5

About 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide

2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide (PubChem CID 3966652) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
PubChem CID3966652
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C24H23N5O3/c1-14(2)17-8-10-18(11-9-17)28-26-21-12-15(3)20(13-22(21)27-28)25-24(30)19-6-5-7-23(16(19)4)29(31)32/h5-14H,1-4H3,(H,25,30)
InChIKeyMWNDQIQGNCZKAD-UHFFFAOYSA-N
XLogP5.32
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
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

N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17117332
3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17117341
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
CID 17117343
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
CID 3820209
2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide
CID 27990756
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 957054
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17335646

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide (CID 3966652) is 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide is Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The InChIKey is MWNDQIQGNCZKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-14(2)17-8-10-18(11-9-17)28-26-21-12-15(3)20(13-22(21)27-28)25-24(30)19-6-5-7-23(16(19)4)29(31)32/h5-14H,1-4H3,(H,25,30).
What are the key properties of 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide has a molecular weight of 429.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 3966652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).