(E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide

C9H17N3O3 — CID 151830059

IUPAC(E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide
SMILESC/C=C/C(=O)NC(NO)C(N=O)C(C)C
InChIInChI=1S/C9H17N3O3/c1-4-5-7(13)10-9(12-15)8(11-14)6(2)3/h4-6,8-9,12,15H,1-3H3,(H,10,13)/b5-4+
InChIKeySELMLJRATILETJ-SNAWJCMRSA-N
MW215.25 g/mol
LogP0.77
Rot. Bonds6

About (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide

(E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide (PubChem CID 151830059) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide
PubChem CID151830059
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name(E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide
SMILESC/C=C/C(=O)NC(NO)C(N=O)C(C)C
InChIInChI=1S/C9H17N3O3/c1-4-5-7(13)10-9(12-15)8(11-14)6(2)3/h4-6,8-9,12,15H,1-3H3,(H,10,13)/b5-4+
InChIKeySELMLJRATILETJ-SNAWJCMRSA-N
XLogP0.77
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide?
The IUPAC name of (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide (CID 151830059) is (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide.
What is the SMILES notation for (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide?
The canonical SMILES for (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide is C/C=C/C(=O)NC(NO)C(N=O)C(C)C.
What is the InChIKey of (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide?
The InChIKey is SELMLJRATILETJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-4-5-7(13)10-9(12-15)8(11-14)6(2)3/h4-6,8-9,12,15H,1-3H3,(H,10,13)/b5-4+.
What are the key properties of (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide?
(E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide has a molecular weight of 215.25 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(hydroxyamino)-3-methyl-2-nitrosobutyl]but-2-enamide is sourced from PubChem (CID 151830059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).