tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate

C17H19N3O6 — CID 6883311

IUPACtert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H19N3O6/c1-17(2,3)26-16(21)19-18-10-12-6-8-14(25-12)13-7-5-11(20(22)23)9-15(13)24-4/h5-10H,1-4H3,(H,19,21)/b18-10+
InChIKeyDVVOUJGOZUTTGK-VCHYOVAHSA-N
MW361.35 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate

tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate (PubChem CID 6883311) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
PubChem CID6883311
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Nametert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H19N3O6/c1-17(2,3)26-16(21)19-18-10-12-6-8-14(25-12)13-7-5-11(20(22)23)9-15(13)24-4/h5-10H,1-4H3,(H,19,21)/b18-10+
InChIKeyDVVOUJGOZUTTGK-VCHYOVAHSA-N
XLogP3.72
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 886623
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5457793
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
2-amino-N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 75123915
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3436539
2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
CID 50885197
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147688
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 6077231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate (CID 6883311) is tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate?
The InChIKey is DVVOUJGOZUTTGK-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-17(2,3)26-16(21)19-18-10-12-6-8-14(25-12)13-7-5-11(20(22)23)9-15(13)24-4/h5-10H,1-4H3,(H,19,21)/b18-10+.
What are the key properties of tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate?
tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate has a molecular weight of 361.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate is sourced from PubChem (CID 6883311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).