5-amino-1-(4-nitrophenyl)pent-4-yn-1-one

C11H10N2O3 — CID 70505004

IUPAC5-amino-1-(4-nitrophenyl)pent-4-yn-1-one
SMILESNC#CCCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O3/c12-8-2-1-3-11(14)9-4-6-10(7-5-9)13(15)16/h4-7H,1,3,12H2
InChIKeyVOSXOGCJVAYBEA-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.48
Rot. Bonds4

About 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one

5-amino-1-(4-nitrophenyl)pent-4-yn-1-one (PubChem CID 70505004) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one.

Molecular Properties

Compound Name5-amino-1-(4-nitrophenyl)pent-4-yn-1-one
PubChem CID70505004
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name5-amino-1-(4-nitrophenyl)pent-4-yn-1-one
SMILESNC#CCCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O3/c12-8-2-1-3-11(14)9-4-6-10(7-5-9)13(15)16/h4-7H,1,3,12H2
InChIKeyVOSXOGCJVAYBEA-UHFFFAOYSA-N
XLogP1.48
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
4-nitrobenzohydrazide;hydrochloride
CID 172718286
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
2-cyanoethyl 4-nitrobenzoate
CID 71397538
3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 775030

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one?
The IUPAC name of 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one (CID 70505004) is 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one.
What is the SMILES notation for 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one?
The canonical SMILES for 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one is NC#CCCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one?
The InChIKey is VOSXOGCJVAYBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c12-8-2-1-3-11(14)9-4-6-10(7-5-9)13(15)16/h4-7H,1,3,12H2.
What are the key properties of 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one?
5-amino-1-(4-nitrophenyl)pent-4-yn-1-one has a molecular weight of 218.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-nitrophenyl)pent-4-yn-1-one is sourced from PubChem (CID 70505004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).