1-(2,4-dinitropentan-3-yl)-4-methoxybenzene

C12H16N2O5 — CID 14176835

IUPAC1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
SMILESCOc1ccc(C(C(C)[N+](=O)[O-])C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c1-8(13(15)16)12(9(2)14(17)18)10-4-6-11(19-3)7-5-10/h4-9,12H,1-3H3
InChIKeyFJMUHVWUWGBASA-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.11
Rot. Bonds6

About 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene

1-(2,4-dinitropentan-3-yl)-4-methoxybenzene (PubChem CID 14176835) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
PubChem CID14176835
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
SMILESCOc1ccc(C(C(C)[N+](=O)[O-])C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c1-8(13(15)16)12(9(2)14(17)18)10-4-6-11(19-3)7-5-10/h4-9,12H,1-3H3
InChIKeyFJMUHVWUWGBASA-UHFFFAOYSA-N
XLogP2.11
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
CID 54163355
(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
CID 125114620
(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine
CID 102591337
1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene
CID 15473959
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene?
The IUPAC name of 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene (CID 14176835) is 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene.
What is the SMILES notation for 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene?
The canonical SMILES for 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene is COc1ccc(C(C(C)[N+](=O)[O-])C(C)[N+](=O)[O-])cc1.
What is the InChIKey of 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene?
The InChIKey is FJMUHVWUWGBASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(13(15)16)12(9(2)14(17)18)10-4-6-11(19-3)7-5-10/h4-9,12H,1-3H3.
What are the key properties of 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene?
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene has a molecular weight of 268.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitropentan-3-yl)-4-methoxybenzene is sourced from PubChem (CID 14176835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).