(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol

C10H10ClNO3 — CID 5363193

IUPAC(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol
SMILESCC(O)/C=C/c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-7(13)2-3-8-6-9(11)4-5-10(8)12(14)15/h2-7,13H,1H3/b3-2+
InChIKeyPFLOJKJRUAPNKX-NSCUHMNNSA-N
MW227.65 g/mol
LogP2.64
Rot. Bonds3

About (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol

(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol (PubChem CID 5363193) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol
PubChem CID5363193
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol
SMILESCC(O)/C=C/c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-7(13)2-3-8-6-9(11)4-5-10(8)12(14)15/h2-7,13H,1H3/b3-2+
InChIKeyPFLOJKJRUAPNKX-NSCUHMNNSA-N
XLogP2.64
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
CID 169473983
1-(5-chloro-2-nitrophenyl)-N-methoxymethanimine
CID 141425579
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene
CID 101388083
(E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 177311265
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol?
The IUPAC name of (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol (CID 5363193) is (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol is CC(O)/C=C/c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol?
The InChIKey is PFLOJKJRUAPNKX-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-7(13)2-3-8-6-9(11)4-5-10(8)12(14)15/h2-7,13H,1H3/b3-2+.
What are the key properties of (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol?
(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol has a molecular weight of 227.65 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol is sourced from PubChem (CID 5363193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).