2-methyl-4-nitro-1-pent-4-ynoxybenzene

C12H13NO3 — CID 115871124

IUPAC2-methyl-4-nitro-1-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H13NO3/c1-3-4-5-8-16-12-7-6-11(13(14)15)9-10(12)2/h1,6-7,9H,4-5,8H2,2H3
InChIKeyDTZCKJUQQKPZNR-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.70
Rot. Bonds5

About 2-methyl-4-nitro-1-pent-4-ynoxybenzene

2-methyl-4-nitro-1-pent-4-ynoxybenzene (PubChem CID 115871124) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-methyl-4-nitro-1-pent-4-ynoxybenzene.

Molecular Properties

Compound Name2-methyl-4-nitro-1-pent-4-ynoxybenzene
PubChem CID115871124
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-methyl-4-nitro-1-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H13NO3/c1-3-4-5-8-16-12-7-6-11(13(14)15)9-10(12)2/h1,6-7,9H,4-5,8H2,2H3
InChIKeyDTZCKJUQQKPZNR-UHFFFAOYSA-N
XLogP2.70
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
CID 104890437
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
(2-but-3-ynoxy-5-nitrophenyl)methanamine
CID 60889383
2-but-3-ynoxy-1-fluoro-4-nitrobenzene
CID 171423322
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
4-ethyl-2-nitro-1-pent-4-ynoxybenzene
CID 112548324

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-1-pent-4-ynoxybenzene?
The IUPAC name of 2-methyl-4-nitro-1-pent-4-ynoxybenzene (CID 115871124) is 2-methyl-4-nitro-1-pent-4-ynoxybenzene.
What is the SMILES notation for 2-methyl-4-nitro-1-pent-4-ynoxybenzene?
The canonical SMILES for 2-methyl-4-nitro-1-pent-4-ynoxybenzene is C#CCCCOc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-methyl-4-nitro-1-pent-4-ynoxybenzene?
The InChIKey is DTZCKJUQQKPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-4-5-8-16-12-7-6-11(13(14)15)9-10(12)2/h1,6-7,9H,4-5,8H2,2H3.
What are the key properties of 2-methyl-4-nitro-1-pent-4-ynoxybenzene?
2-methyl-4-nitro-1-pent-4-ynoxybenzene has a molecular weight of 219.24 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-1-pent-4-ynoxybenzene is sourced from PubChem (CID 115871124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).