4-nitro-1-pentylbenzotriazole

C11H14N4O2 — CID 70618043

IUPAC4-nitro-1-pentylbenzotriazole
SMILESCCCCCn1nnc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C11H14N4O2/c1-2-3-4-8-14-9-6-5-7-10(15(16)17)11(9)12-13-14/h5-7H,2-4,8H2,1H3
InChIKeyXAJWPGHBXBAHET-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.53
Rot. Bonds5

About 4-nitro-1-pentylbenzotriazole

4-nitro-1-pentylbenzotriazole (PubChem CID 70618043) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-nitro-1-pentylbenzotriazole.

Molecular Properties

Compound Name4-nitro-1-pentylbenzotriazole
PubChem CID70618043
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name4-nitro-1-pentylbenzotriazole
SMILESCCCCCn1nnc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C11H14N4O2/c1-2-3-4-8-14-9-6-5-7-10(15(16)17)11(9)12-13-14/h5-7H,2-4,8H2,1H3
InChIKeyXAJWPGHBXBAHET-UHFFFAOYSA-N
XLogP2.53
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrobenzotriazol-1-yl)acetic acid
CID 7028543
1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
acetic acid;1-octylbenzotriazole
CID 175150004
3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide
CID 71513835
5-tert-butyl-1-hexyl-4-nitrotriazole
CID 69385851
7-nitro-2-pentyl-3H-isoindol-1-one
CID 143586862
3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione
CID 100984174
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
2-dodecyl-3-nitrobenzamide
CID 151255617
4-nitro-N,1-dipentylpyrazol-5-amine
CID 70391837
3-(4-methylbenzotriazol-1-yl)propanoic acid
CID 170854505

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-pentylbenzotriazole?
The IUPAC name of 4-nitro-1-pentylbenzotriazole (CID 70618043) is 4-nitro-1-pentylbenzotriazole.
What is the SMILES notation for 4-nitro-1-pentylbenzotriazole?
The canonical SMILES for 4-nitro-1-pentylbenzotriazole is CCCCCn1nnc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 4-nitro-1-pentylbenzotriazole?
The InChIKey is XAJWPGHBXBAHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-2-3-4-8-14-9-6-5-7-10(15(16)17)11(9)12-13-14/h5-7H,2-4,8H2,1H3.
What are the key properties of 4-nitro-1-pentylbenzotriazole?
4-nitro-1-pentylbenzotriazole has a molecular weight of 234.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-pentylbenzotriazole is sourced from PubChem (CID 70618043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).