tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate

C15H19N3O5 — CID 131730923

IUPACtert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C(N)=O)Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C15H19N3O5/c1-14(2,3)23-13(20)17-15(12(16)19)7-9-4-5-11(18(21)22)6-10(9)8-15/h4-6H,7-8H2,1-3H3,(H2,16,19)(H,17,20)
InChIKeyIWTFEYVBXQDTQZ-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.44
Rot. Bonds3

About tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate

tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate (PubChem CID 131730923) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate
PubChem CID131730923
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C(N)=O)Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C15H19N3O5/c1-14(2,3)23-13(20)17-15(12(16)19)7-9-4-5-11(18(21)22)6-10(9)8-15/h4-6H,7-8H2,1-3H3,(H2,16,19)(H,17,20)
InChIKeyIWTFEYVBXQDTQZ-UHFFFAOYSA-N
XLogP1.44
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 67806787
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 67280728
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate
CID 58863505
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
CID 118417462
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
tert-butyl N-[2-(5-amino-2-ethylphenyl)-1,3-dihydroinden-2-yl]carbamate
CID 18331441
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate
CID 118483831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate (CID 131730923) is tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate is CC(C)(C)OC(=O)NC1(C(N)=O)Cc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate?
The InChIKey is IWTFEYVBXQDTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-14(2,3)23-13(20)17-15(12(16)19)7-9-4-5-11(18(21)22)6-10(9)8-15/h4-6H,7-8H2,1-3H3,(H2,16,19)(H,17,20).
What are the key properties of tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate?
tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate has a molecular weight of 321.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate is sourced from PubChem (CID 131730923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).