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

C11H15N5O6 — CID 134124807

IUPACbutyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
SMILESCCCCOC(=O)NNC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H15N5O6/c1-2-3-6-21-11(18)15-14-10(17)13-12-7-8-4-5-9(22-8)16(19)20/h4-5,7H,2-3,6H2,1H3,(H,15,18)(H2,13,14,17)/b12-7+
InChIKeyVBDYHDZJAWJMQR-KPKJPENVSA-N
MW313.27 g/mol
LogP1.26
Rot. Bonds6

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

butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate (PubChem CID 134124807) has the molecular formula C11H15N5O6 and a molecular weight of 313.27 g/mol. Its IUPAC name is butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate.

Molecular Properties

Compound Namebutyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
PubChem CID134124807
Molecular FormulaC11H15N5O6
Molecular Weight313.27 g/mol
Exact Mass313.10
IUPAC Namebutyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
SMILESCCCCOC(=O)NNC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H15N5O6/c1-2-3-6-21-11(18)15-14-10(17)13-12-7-8-4-5-9(22-8)16(19)20/h4-5,7H,2-3,6H2,1H3,(H,15,18)(H2,13,14,17)/b12-7+
InChIKeyVBDYHDZJAWJMQR-KPKJPENVSA-N
XLogP1.26
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-hydroxyethyl N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6433366
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
(E)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]non-2-enamide
CID 24840585
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 73053560
tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 56933867
N,N-dimethylformamide;[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 174920742
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
2-hydroxy-4-methoxy-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 126396561

Frequently Asked Questions

What is the IUPAC name of butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate?
The IUPAC name of butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate (CID 134124807) is butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate.
What is the SMILES notation for butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate?
The canonical SMILES for butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate is CCCCOC(=O)NNC(=O)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate?
The InChIKey is VBDYHDZJAWJMQR-KPKJPENVSA-N. The full InChI is InChI=1S/C11H15N5O6/c1-2-3-6-21-11(18)15-14-10(17)13-12-7-8-4-5-9(22-8)16(19)20/h4-5,7H,2-3,6H2,1H3,(H,15,18)(H2,13,14,17)/b12-7+.
What are the key properties of butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate?
butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate has a molecular weight of 313.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate is sourced from PubChem (CID 134124807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).