[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol

C10H10ClNO4 — CID 43137779

IUPAC[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1OC/C=C/Cl
InChIInChI=1S/C10H10ClNO4/c11-4-1-5-16-10-3-2-8(7-13)6-9(10)12(14)15/h1-4,6,13H,5,7H2/b4-1+
InChIKeyZREPASBWPAJYMF-DAFODLJHSA-N
MW243.65 g/mol
LogP2.22
Rot. Bonds5

About [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol

[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol (PubChem CID 43137779) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
PubChem CID43137779
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1OC/C=C/Cl
InChIInChI=1S/C10H10ClNO4/c11-4-1-5-16-10-3-2-8(7-13)6-9(10)12(14)15/h1-4,6,13H,5,7H2/b4-1+
InChIKeyZREPASBWPAJYMF-DAFODLJHSA-N
XLogP2.22
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 82917501
3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
CID 58163388
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
[4-[(2,6-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 114930513
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
[4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326941
[4-[(5-methyl-3-pyridinyl)methoxy]-3-nitrophenyl]methanol
CID 102881576
[4-[(1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326894
[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol
CID 116616347

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol?
The IUPAC name of [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol (CID 43137779) is [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol is O=[N+]([O-])c1cc(CO)ccc1OC/C=C/Cl.
What is the InChIKey of [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol?
The InChIKey is ZREPASBWPAJYMF-DAFODLJHSA-N. The full InChI is InChI=1S/C10H10ClNO4/c11-4-1-5-16-10-3-2-8(7-13)6-9(10)12(14)15/h1-4,6,13H,5,7H2/b4-1+.
What are the key properties of [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol?
[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol has a molecular weight of 243.65 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol is sourced from PubChem (CID 43137779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).