2-amino-2-nitroacetaldehyde

C2H4N2O3 — CID 91277693

IUPAC2-amino-2-nitroacetaldehyde
SMILESNC(C=O)[N+](=O)[O-]
InChIInChI=1S/C2H4N2O3/c3-2(1-5)4(6)7/h1-2H,3H2
InChIKeyYRTFLLAJRSQUPF-UHFFFAOYSA-N
MW104.06 g/mol
LogP-1.25
Rot. Bonds2

About 2-amino-2-nitroacetaldehyde

2-amino-2-nitroacetaldehyde (PubChem CID 91277693) has the molecular formula C2H4N2O3 and a molecular weight of 104.06 g/mol. Its IUPAC name is 2-amino-2-nitroacetaldehyde.

Molecular Properties

Compound Name2-amino-2-nitroacetaldehyde
PubChem CID91277693
Molecular FormulaC2H4N2O3
Molecular Weight104.06 g/mol
Exact Mass104.02
IUPAC Name2-amino-2-nitroacetaldehyde
SMILESNC(C=O)[N+](=O)[O-]
InChIInChI=1S/C2H4N2O3/c3-2(1-5)4(6)7/h1-2H,3H2
InChIKeyYRTFLLAJRSQUPF-UHFFFAOYSA-N
XLogP-1.25
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.06
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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(2S)-2,3-dihydroxy-4-nitrobutanal
CID 72707826
1,1,6,6-tetranitrohexane
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CID 21146932
2,3,4,5,6-pentahydroxy-6-nitrohexanal
CID 174867375
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CID 173242040
cadmium(2+);diformate;hydrate
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copper;nitroformaldehyde
CID 174703670

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-nitroacetaldehyde?
The IUPAC name of 2-amino-2-nitroacetaldehyde (CID 91277693) is 2-amino-2-nitroacetaldehyde.
What is the SMILES notation for 2-amino-2-nitroacetaldehyde?
The canonical SMILES for 2-amino-2-nitroacetaldehyde is NC(C=O)[N+](=O)[O-].
What is the InChIKey of 2-amino-2-nitroacetaldehyde?
The InChIKey is YRTFLLAJRSQUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2O3/c3-2(1-5)4(6)7/h1-2H,3H2.
What are the key properties of 2-amino-2-nitroacetaldehyde?
2-amino-2-nitroacetaldehyde has a molecular weight of 104.06 g/mol, XLogP of -1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-nitroacetaldehyde is sourced from PubChem (CID 91277693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).