N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide

C17H17N5O3 — CID 622775

IUPACN-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide
SMILESCCCC(=O)Nc1cc2nn(-c3cccc([N+](=O)[O-])c3)nc2cc1C
InChIInChI=1S/C17H17N5O3/c1-3-5-17(23)18-14-10-16-15(8-11(14)2)19-21(20-16)12-6-4-7-13(9-12)22(24)25/h4,6-10H,3,5H2,1-2H3,(H,18,23)
InChIKeyJVTHUIDBUAJHQY-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.38
Rot. Bonds5

About N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide

N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide (PubChem CID 622775) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide
PubChem CID622775
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide
SMILESCCCC(=O)Nc1cc2nn(-c3cccc([N+](=O)[O-])c3)nc2cc1C
InChIInChI=1S/C17H17N5O3/c1-3-5-17(23)18-14-10-16-15(8-11(14)2)19-21(20-16)12-6-4-7-13(9-12)22(24)25/h4,6-10H,3,5H2,1-2H3,(H,18,23)
InChIKeyJVTHUIDBUAJHQY-UHFFFAOYSA-N
XLogP3.38
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.38
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

(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 23096627
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
CID 3820209
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3722405
N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide
CID 1291742
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]propanamide
CID 806738
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide?
The IUPAC name of N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide (CID 622775) is N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide.
What is the SMILES notation for N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide?
The canonical SMILES for N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide is CCCC(=O)Nc1cc2nn(-c3cccc([N+](=O)[O-])c3)nc2cc1C.
What is the InChIKey of N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide?
The InChIKey is JVTHUIDBUAJHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-3-5-17(23)18-14-10-16-15(8-11(14)2)19-21(20-16)12-6-4-7-13(9-12)22(24)25/h4,6-10H,3,5H2,1-2H3,(H,18,23).
What are the key properties of N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide?
N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide has a molecular weight of 339.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide is sourced from PubChem (CID 622775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).