(Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one

C10H10N2O4 — CID 10036480

IUPAC(Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCN(O)/C=C\C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O4/c1-11(14)7-6-10(13)8-2-4-9(5-3-8)12(15)16/h2-7,14H,1H3/b7-6-
InChIKeyQIOPCDHQPBQNDT-SREVYHEPSA-N
MW222.20 g/mol
LogP1.61
Rot. Bonds4

About (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one

(Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 10036480) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID10036480
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name(Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCN(O)/C=C\C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O4/c1-11(14)7-6-10(13)8-2-4-9(5-3-8)12(15)16/h2-7,14H,1H3/b7-6-
InChIKeyQIOPCDHQPBQNDT-SREVYHEPSA-N
XLogP1.61
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one (CID 10036480) is (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one is CN(O)/C=C\C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is QIOPCDHQPBQNDT-SREVYHEPSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-11(14)7-6-10(13)8-2-4-9(5-3-8)12(15)16/h2-7,14H,1H3/b7-6-.
What are the key properties of (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one?
(Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 222.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[hydroxy(methyl)amino]-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 10036480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).