(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine

C11H19N4O4+ — CID 135920963

IUPAC(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1ccn(COCCC(C)(C)[N+](=O)[O-])c1/C=N/O
InChIInChI=1S/C11H18N4O4/c1-11(2,15(17)18)4-7-19-9-14-6-5-13(3)10(14)8-12-16/h5-6,8H,4,7,9H2,1-3H3/p+1
InChIKeyFOKAPKYASZMQOE-UHFFFAOYSA-O
MW271.30 g/mol
LogP0.54
Rot. Bonds7

About (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine

(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135920963) has the molecular formula C11H19N4O4+ and a molecular weight of 271.30 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine
PubChem CID135920963
Molecular FormulaC11H19N4O4+
Molecular Weight271.30 g/mol
Exact Mass271.14
IUPAC Name(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1ccn(COCCC(C)(C)[N+](=O)[O-])c1/C=N/O
InChIInChI=1S/C11H18N4O4/c1-11(2,15(17)18)4-7-19-9-14-6-5-13(3)10(14)8-12-16/h5-6,8H,4,7,9H2,1-3H3/p+1
InChIKeyFOKAPKYASZMQOE-UHFFFAOYSA-O
XLogP0.54
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1H-Imidazolium, 1-((2,2-dimethylpropoxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705445
1H-Imidazolium, 1-(butoxymethyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705403
1H-Imidazolium, 1-((3-butynyloxy)methyl)-3-(1,1-dimethylethyl)-2-((hydroxyimino)methyl)-, chloride
CID 135705405
1H-Imidazolium, 1-(((cyclopropylmethyl)oxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705431
1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-(((3-methylbutyl)oxy)methyl)-, chloride
CID 135705469
1,2-Dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride
CID 14868944
(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135518180
(NE)-N-[[1-methyl-3-[(2-methyl-2-nitropropoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135618695
WR 255737
CID 135920962
(NE)-N-[[1-ethyl-3-(3-nitrobutan-2-yloxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 136001980
(NE)-N-[[1-methyl-3-(2-nitropropoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 136001982
(NE)-N-[[1-methyl-3-(1-nitropropan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 136001984

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine (CID 135920963) is (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine is C[n+]1ccn(COCCC(C)(C)[N+](=O)[O-])c1/C=N/O.
What is the InChIKey of (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is FOKAPKYASZMQOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N4O4/c1-11(2,15(17)18)4-7-19-9-14-6-5-13(3)10(14)8-12-16/h5-6,8H,4,7,9H2,1-3H3/p+1.
What are the key properties of (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 271.30 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-3-[(3-methyl-3-nitrobutoxy)methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135920963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).