tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate

C17H22N4O6 — CID 123315560

IUPACtert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O6/c1-5-8-12(18-16(24)27-17(2,3)4)15(23)20-19-14(22)11-9-6-7-10-13(11)21(25)26/h5-7,9-10,12H,1,8H2,2-4H3,(H,18,24)(H,19,22)(H,20,23)
InChIKeyOBWJNDXNSYDAQO-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.83
Rot. Bonds6

About tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 123315560) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate
PubChem CID123315560
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Nametert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O6/c1-5-8-12(18-16(24)27-17(2,3)4)15(23)20-19-14(22)11-9-6-7-10-13(11)21(25)26/h5-7,9-10,12H,1,8H2,2-4H3,(H,18,24)(H,19,22)(H,20,23)
InChIKeyOBWJNDXNSYDAQO-UHFFFAOYSA-N
XLogP1.83
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
CID 145213966
N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
CID 3809128
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 71594176
tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate
CID 126606795
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate (CID 123315560) is tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate is C=CCC(NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is OBWJNDXNSYDAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-5-8-12(18-16(24)27-17(2,3)4)15(23)20-19-14(22)11-9-6-7-10-13(11)21(25)26/h5-7,9-10,12H,1,8H2,2-4H3,(H,18,24)(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 378.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(2-nitrobenzoyl)hydrazinyl]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 123315560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).