1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one

C9H11N3O3 — CID 103072256

IUPAC1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one
SMILESC=C(CN)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H11N3O3/c1-7(5-10)6-11-4-2-3-8(9(11)13)12(14)15/h2-4H,1,5-6,10H2
InChIKeyKHZZCQLWVDZAHL-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.27
Rot. Bonds4

About 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one

1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one (PubChem CID 103072256) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one
PubChem CID103072256
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one
SMILESC=C(CN)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H11N3O3/c1-7(5-10)6-11-4-2-3-8(9(11)13)12(14)15/h2-4H,1,5-6,10H2
InChIKeyKHZZCQLWVDZAHL-UHFFFAOYSA-N
XLogP0.27
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62101804
1-[3-(4-fluorophenyl)-2-oxopropyl]-3-nitropyridin-2-one
CID 62101144
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
2-[2-(aminomethyl)prop-2-enyl]isoquinolin-1-one
CID 103072838
1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one
CID 79230769
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid
CID 76940851
3-(3-nitro-2-oxo-1-pyridinyl)propane-1-sulfonamide
CID 138585557
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62102296
3-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 55035431
N-[2-(difluoromethoxy)phenyl]-2-(3-nitro-2-oxo-1-pyridinyl)acetamide
CID 47091849

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one (CID 103072256) is 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one is C=C(CN)Cn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one?
The InChIKey is KHZZCQLWVDZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-7(5-10)6-11-4-2-3-8(9(11)13)12(14)15/h2-4H,1,5-6,10H2.
What are the key properties of 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one?
1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one has a molecular weight of 209.20 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one is sourced from PubChem (CID 103072256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).