tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate

C10H13N3O5 — CID 6036448

IUPACtert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H13N3O5/c1-10(2,3)18-9(14)12-11-6-7-4-5-8(17-7)13(15)16/h4-6H,1-3H3,(H,12,14)/b11-6+
InChIKeyWBAPQCJKFWXJHM-IZZDOVSWSA-N
MW255.23 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate

tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate (PubChem CID 6036448) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
PubChem CID6036448
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Nametert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H13N3O5/c1-10(2,3)18-9(14)12-11-6-7-4-5-8(17-7)13(15)16/h4-6H,1-3H3,(H,12,14)/b11-6+
InChIKeyWBAPQCJKFWXJHM-IZZDOVSWSA-N
XLogP2.05
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 56933867
2-hydroxyethyl N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6433366
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883311
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
tert-butyl N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamate
CID 9391101
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
2-methoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 3612541
4-tert-butyl-N-[2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6382765
butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
CID 134124807
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide
CID 154645971
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate (CID 6036448) is tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate?
The InChIKey is WBAPQCJKFWXJHM-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-10(2,3)18-9(14)12-11-6-7-4-5-8(17-7)13(15)16/h4-6H,1-3H3,(H,12,14)/b11-6+.
What are the key properties of tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate?
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate has a molecular weight of 255.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate is sourced from PubChem (CID 6036448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).