1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine

C8H13N3O3 — CID 174033831

IUPAC1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine
SMILESNC(=C/C=N/C1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C8H13N3O3/c9-8(11(12)13)1-4-10-7-2-5-14-6-3-7/h1,4,7H,2-3,5-6,9H2/b8-1?,10-4+
InChIKeyGBXSGKNXSOUXAD-GTGXQXSCSA-N
MW199.21 g/mol
LogP0.31
Rot. Bonds3

About 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine

1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine (PubChem CID 174033831) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine.

Molecular Properties

Compound Name1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine
PubChem CID174033831
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine
SMILESNC(=C/C=N/C1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C8H13N3O3/c9-8(11(12)13)1-4-10-7-2-5-14-6-3-7/h1,4,7H,2-3,5-6,9H2/b8-1?,10-4+
InChIKeyGBXSGKNXSOUXAD-GTGXQXSCSA-N
XLogP0.31
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-bromo-3-(oxan-4-ylimino)prop-1-en-1-amine
CID 148723063
N-[(1E,3E)-4-(4-morpholin-4-ylpiperidin-1-yl)-1-nitropenta-1,3-dienyl]methanimine
CID 129064982
ethene;1-methylidene-2-(oxan-4-yl)guanidine
CID 156898460
oxane-4-carboxamide
CID 13197203
1-cyclopropyl-2-(oxan-4-yl)guanidine
CID 62361761
4-isocyanatooxane
CID 51711953
2-nitro-1-(oxolan-3-ylmethyl)guanidine
CID 137133190
(1Z,3E,7E)-3,6-dimethyl-2-(oxan-4-yliminomethyl)undeca-1,3,5,7-tetraen-1-amine;yttrium
CID 177234826
1-N'-cyclopropyl-2-nitroethene-1,1-diamine
CID 67863544
3-(3-methyl-2-nitrobut-1-enyl)oxane
CID 115347625
amino-methyl-(oxepan-4-ylimino)azanium
CID 144923487
2-amino-3-(oxan-4-yl)propanamide
CID 64990540

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine?
The IUPAC name of 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine (CID 174033831) is 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine.
What is the SMILES notation for 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine?
The canonical SMILES for 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine is NC(=C/C=N/C1CCOCC1)[N+](=O)[O-].
What is the InChIKey of 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine?
The InChIKey is GBXSGKNXSOUXAD-GTGXQXSCSA-N. The full InChI is InChI=1S/C8H13N3O3/c9-8(11(12)13)1-4-10-7-2-5-14-6-3-7/h1,4,7H,2-3,5-6,9H2/b8-1?,10-4+.
What are the key properties of 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine?
1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine has a molecular weight of 199.21 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(oxan-4-ylimino)prop-1-en-1-amine is sourced from PubChem (CID 174033831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).