4-chloro-2-nitro-1-pent-4-ynoxybenzene

C11H10ClNO3 — CID 115870869

IUPAC4-chloro-2-nitro-1-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO3/c1-2-3-4-7-16-11-6-5-9(12)8-10(11)13(14)15/h1,5-6,8H,3-4,7H2
InChIKeySPGZQIZKXOGXMF-UHFFFAOYSA-N
MW239.66 g/mol
LogP3.04
Rot. Bonds5

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

4-chloro-2-nitro-1-pent-4-ynoxybenzene (PubChem CID 115870869) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 4-chloro-2-nitro-1-pent-4-ynoxybenzene.

Molecular Properties

Compound Name4-chloro-2-nitro-1-pent-4-ynoxybenzene
PubChem CID115870869
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name4-chloro-2-nitro-1-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO3/c1-2-3-4-7-16-11-6-5-9(12)8-10(11)13(14)15/h1,5-6,8H,3-4,7H2
InChIKeySPGZQIZKXOGXMF-UHFFFAOYSA-N
XLogP3.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 53.04
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

3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
4-ethyl-2-nitro-1-pent-4-ynoxybenzene
CID 112548324
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
CID 112824321
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283
2,4-dichloro-1-oct-7-ynoxybenzene
CID 126538407
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-1-pent-4-ynoxybenzene?
The IUPAC name of 4-chloro-2-nitro-1-pent-4-ynoxybenzene (CID 115870869) is 4-chloro-2-nitro-1-pent-4-ynoxybenzene.
What is the SMILES notation for 4-chloro-2-nitro-1-pent-4-ynoxybenzene?
The canonical SMILES for 4-chloro-2-nitro-1-pent-4-ynoxybenzene is C#CCCCOc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-1-pent-4-ynoxybenzene?
The InChIKey is SPGZQIZKXOGXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-3-4-7-16-11-6-5-9(12)8-10(11)13(14)15/h1,5-6,8H,3-4,7H2.
What are the key properties of 4-chloro-2-nitro-1-pent-4-ynoxybenzene?
4-chloro-2-nitro-1-pent-4-ynoxybenzene has a molecular weight of 239.66 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-1-pent-4-ynoxybenzene is sourced from PubChem (CID 115870869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).