2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate

C13H13N5O6 — CID 102527668

IUPAC2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H13N5O6/c1-7(2)12(19)23-6-5-14-13(20)15-8-3-4-9(18(21)22)11-10(8)16-24-17-11/h3-4H,1,5-6H2,2H3,(H2,14,15,20)
InChIKeyRGEYOJGGUIFGHL-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.37
Rot. Bonds6

About 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate

2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 102527668) has the molecular formula C13H13N5O6 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate
PubChem CID102527668
Molecular FormulaC13H13N5O6
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC Name2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H13N5O6/c1-7(2)12(19)23-6-5-14-13(20)15-8-3-4-9(18(21)22)11-10(8)16-24-17-11/h3-4H,1,5-6H2,2H3,(H2,14,15,20)
InChIKeyRGEYOJGGUIFGHL-UHFFFAOYSA-N
XLogP1.37
TPSA149.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
2-(pyrimidin-2-ylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 66827300
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
CID 126829883
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
[4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
CID 164565503
4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62478996
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate (CID 102527668) is 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is RGEYOJGGUIFGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O6/c1-7(2)12(19)23-6-5-14-13(20)15-8-3-4-9(18(21)22)11-10(8)16-24-17-11/h3-4H,1,5-6H2,2H3,(H2,14,15,20).
What are the key properties of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate?
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 335.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102527668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).