2-chloro-1-nitro-4-pent-4-enoxybenzene

C11H12ClNO3 — CID 78992954

IUPAC2-chloro-1-nitro-4-pent-4-enoxybenzene
SMILESC=CCCCOc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H12ClNO3/c1-2-3-4-7-16-9-5-6-11(13(14)15)10(12)8-9/h2,5-6,8H,1,3-4,7H2
InChIKeyNTCPUFWHNFQDFD-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.59
Rot. Bonds6

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

2-chloro-1-nitro-4-pent-4-enoxybenzene (PubChem CID 78992954) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-chloro-1-nitro-4-pent-4-enoxybenzene.

Molecular Properties

Compound Name2-chloro-1-nitro-4-pent-4-enoxybenzene
PubChem CID78992954
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-chloro-1-nitro-4-pent-4-enoxybenzene
SMILESC=CCCCOc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H12ClNO3/c1-2-3-4-7-16-9-5-6-11(13(14)15)10(12)8-9/h2,5-6,8H,1,3-4,7H2
InChIKeyNTCPUFWHNFQDFD-UHFFFAOYSA-N
XLogP3.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
CID 63630478
1-nitro-3-pent-4-enoxybenzene
CID 11183362
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
3-(3-chloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 55035416
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
CID 62113975
2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine
CID 62478362
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-4-pent-4-enoxybenzene?
The IUPAC name of 2-chloro-1-nitro-4-pent-4-enoxybenzene (CID 78992954) is 2-chloro-1-nitro-4-pent-4-enoxybenzene.
What is the SMILES notation for 2-chloro-1-nitro-4-pent-4-enoxybenzene?
The canonical SMILES for 2-chloro-1-nitro-4-pent-4-enoxybenzene is C=CCCCOc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-chloro-1-nitro-4-pent-4-enoxybenzene?
The InChIKey is NTCPUFWHNFQDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-2-3-4-7-16-9-5-6-11(13(14)15)10(12)8-9/h2,5-6,8H,1,3-4,7H2.
What are the key properties of 2-chloro-1-nitro-4-pent-4-enoxybenzene?
2-chloro-1-nitro-4-pent-4-enoxybenzene has a molecular weight of 241.67 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-4-pent-4-enoxybenzene is sourced from PubChem (CID 78992954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).