(NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

C10H16N4O3 — CID 20518213

IUPAC(NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCc1c([N+](=O)[O-])ncn1C/C(=N/O)C(C)(C)C
InChIInChI=1S/C10H16N4O3/c1-7-9(14(16)17)11-6-13(7)5-8(12-15)10(2,3)4/h6,15H,5H2,1-4H3/b12-8-
InChIKeyBTQYRNLKAUDICO-WQLSENKSSA-N
MW240.26 g/mol
LogP1.98
Rot. Bonds3

About (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

(NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (PubChem CID 20518213) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
PubChem CID20518213
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name(NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCc1c([N+](=O)[O-])ncn1C/C(=N/O)C(C)(C)C
InChIInChI=1S/C10H16N4O3/c1-7-9(14(16)17)11-6-13(7)5-8(12-15)10(2,3)4/h6,15H,5H2,1-4H3/b12-8-
InChIKeyBTQYRNLKAUDICO-WQLSENKSSA-N
XLogP1.98
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.98
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine
CID 152759406
N-[4-chloro-3,3-dimethyl-4-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 173444688
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
CID 23242063
(NE)-N-[3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-ylidene]hydroxylamine
CID 88747848
N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 151870580
2-(4,5-dinitroimidazol-1-yl)acetate
CID 7066809
N-[3-[[2-ethyl-2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 85141610
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290
1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone
CID 4979576
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (CID 20518213) is (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is Cc1c([N+](=O)[O-])ncn1C/C(=N/O)C(C)(C)C.
What is the InChIKey of (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is BTQYRNLKAUDICO-WQLSENKSSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7-9(14(16)17)11-6-13(7)5-8(12-15)10(2,3)4/h6,15H,5H2,1-4H3/b12-8-.
What are the key properties of (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
(NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 240.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3,3-dimethyl-1-(5-methyl-4-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 20518213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).