3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione

C12H14N2O4 — CID 10444783

IUPAC3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-7(15)11(8(2)16)12(13)9-4-3-5-10(6-9)14(17)18/h3-6,11-12H,13H2,1-2H3
InChIKeyMTXRWPNHNCVOKF-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.39
Rot. Bonds5

About 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione

3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione (PubChem CID 10444783) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
PubChem CID10444783
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-7(15)11(8(2)16)12(13)9-4-3-5-10(6-9)14(17)18/h3-6,11-12H,13H2,1-2H3
InChIKeyMTXRWPNHNCVOKF-UHFFFAOYSA-N
XLogP1.39
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
CID 102494136
dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 40532087
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione (CID 10444783) is 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione?
The InChIKey is MTXRWPNHNCVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7(15)11(8(2)16)12(13)9-4-3-5-10(6-9)14(17)18/h3-6,11-12H,13H2,1-2H3.
What are the key properties of 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione?
3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione has a molecular weight of 250.25 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 10444783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).