tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate

C14H18N4O4 — CID 118252994

IUPACtert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H18N4O4/c1-14(2,3)22-13(19)15-6-7-17-9-10-8-11(18(20)21)4-5-12(10)16-17/h4-5,8-9H,6-7H2,1-3H3,(H,15,19)
InChIKeyAZAHOGYLUVCKOY-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate

tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate (PubChem CID 118252994) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate
PubChem CID118252994
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Nametert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H18N4O4/c1-14(2,3)22-13(19)15-6-7-17-9-10-8-11(18(20)21)4-5-12(10)16-17/h4-5,8-9H,6-7H2,1-3H3,(H,15,19)
InChIKeyAZAHOGYLUVCKOY-UHFFFAOYSA-N
XLogP2.47
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.47
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

1,1-Dimethylethyl 5-amino-1H-indazole-1-carboxylate
CID 19800556
1-(5-Nitroindazol-2-yl)ethanone
CID 300410
N,N-Dimethyl-2-(5-nitro-1H-indazol-1-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 215739
tert-butyl 4-nitro-1H-indazole-1-carboxylate
CID 59233580
2-(5-Nitroindazol-1-yl)acetohydrazide
CID 46934769
N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934918
2-(5-nitroindazol-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 46934924
2-(5-nitroindazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 46935055
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46935059
N-ethyl-N'-(2-propan-2-ylindazol-5-yl)butanediamide
CID 72132385
1-(5-Nitro-1H-indazol-1-yl)ethanone
CID 23270880
1-Ethyl-5-nitro-1H-indazole
CID 14468254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate (CID 118252994) is tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate?
The InChIKey is AZAHOGYLUVCKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-14(2,3)22-13(19)15-6-7-17-9-10-8-11(18(20)21)4-5-12(10)16-17/h4-5,8-9H,6-7H2,1-3H3,(H,15,19).
What are the key properties of tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate?
tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate has a molecular weight of 306.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-nitroindazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 118252994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).