2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene

C12H12ClNO3 — CID 170468609

IUPAC2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene
SMILESCCOc1ccc([N+](=O)[O-])cc1C#CCCCl
InChIInChI=1S/C12H12ClNO3/c1-2-17-12-7-6-11(14(15)16)9-10(12)5-3-4-8-13/h6-7,9H,2,4,8H2,1H3
InChIKeyBACCNUNDHSYMFA-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.97
Rot. Bonds4

About 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene

2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene (PubChem CID 170468609) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene
PubChem CID170468609
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene
SMILESCCOc1ccc([N+](=O)[O-])cc1C#CCCCl
InChIInChI=1S/C12H12ClNO3/c1-2-17-12-7-6-11(14(15)16)9-10(12)5-3-4-8-13/h6-7,9H,2,4,8H2,1H3
InChIKeyBACCNUNDHSYMFA-UHFFFAOYSA-N
XLogP2.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
CID 170475501
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene
CID 11823073
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
2-hex-1-ynyl-4-nitroaniline
CID 86100678
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
2-(2-methoxy-5-nitrophenyl)ethynyl-trimethylsilane
CID 142387759

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene (CID 170468609) is 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene is CCOc1ccc([N+](=O)[O-])cc1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene?
The InChIKey is BACCNUNDHSYMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-2-17-12-7-6-11(14(15)16)9-10(12)5-3-4-8-13/h6-7,9H,2,4,8H2,1H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene?
2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene has a molecular weight of 253.68 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene is sourced from PubChem (CID 170468609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).