tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate

C15H20N4O4 — CID 172610258

IUPACtert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H20N4O4/c1-15(2,3)23-14(20)16-7-4-8-18-13-6-5-12(19(21)22)9-11(13)10-17-18/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,20)
InChIKeyAACJSXHKPKGGMV-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate

tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate (PubChem CID 172610258) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
PubChem CID172610258
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Nametert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H20N4O4/c1-15(2,3)23-14(20)16-7-4-8-18-13-6-5-12(19(21)22)9-11(13)10-17-18/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,20)
InChIKeyAACJSXHKPKGGMV-UHFFFAOYSA-N
XLogP2.86
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
2-methyl-N-[3-(6-nitroindazol-1-yl)propyl]propan-2-amine
CID 61387689
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
N-[3-(5-nitroindazol-1-yl)propyl]pyridin-2-amine
CID 10518107
methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
CID 162731209
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
1-butyl-6-nitroindazole
CID 155169975
1-(5-chloropentyl)-6-nitroindazole
CID 43348333
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
2-amino-2-methyl-3-(5-nitroindazol-1-yl)propanenitrile
CID 69339825
methane;methyl 5-nitroindazole-1-carboxylate
CID 175242538
tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate
CID 168824516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate (CID 172610258) is tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCn1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate?
The InChIKey is AACJSXHKPKGGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-15(2,3)23-14(20)16-7-4-8-18-13-6-5-12(19(21)22)9-11(13)10-17-18/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate?
tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate has a molecular weight of 320.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate is sourced from PubChem (CID 172610258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).