1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene

C11H12ClNO3 — CID 57060162

IUPAC1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene
SMILESCC=C(CC)Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClNO3/c1-3-9(4-2)16-11-7-8(13(14)15)5-6-10(11)12/h3,5-7H,4H2,1-2H3
InChIKeyCGRAZLYKOBJOPO-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.94
Rot. Bonds4

About 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene

1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene (PubChem CID 57060162) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene.

Molecular Properties

Compound Name1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene
PubChem CID57060162
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene
SMILESCC=C(CC)Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClNO3/c1-3-9(4-2)16-11-7-8(13(14)15)5-6-10(11)12/h3,5-7H,4H2,1-2H3
InChIKeyCGRAZLYKOBJOPO-UHFFFAOYSA-N
XLogP3.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

2-chloro-4-nitro-1-pent-2-en-3-yloxybenzene
CID 57128308
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
2-(2-chloro-5-nitrophenoxy)butanenitrile
CID 63992757
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
5-bromo-4-(2-chloro-5-nitrophenoxy)pyrimidine
CID 66318033
N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067268
[6-(2-chloro-5-nitrophenoxy)-5-methyl-3-pyridinyl]methanol
CID 80628217
tert-butyl-(2-chloro-5-nitrophenoxy)-dimethylsilane
CID 125116636
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene?
The IUPAC name of 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene (CID 57060162) is 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene.
What is the SMILES notation for 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene?
The canonical SMILES for 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene is CC=C(CC)Oc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene?
The InChIKey is CGRAZLYKOBJOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-3-9(4-2)16-11-7-8(13(14)15)5-6-10(11)12/h3,5-7H,4H2,1-2H3.
What are the key properties of 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene?
1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene has a molecular weight of 241.67 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene is sourced from PubChem (CID 57060162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).