5-(3-chloroprop-1-enyl)-2-nitrophenol

C9H8ClNO3 — CID 169477764

IUPAC5-(3-chloroprop-1-enyl)-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C=CCCl)cc1O
InChIInChI=1S/C9H8ClNO3/c10-5-1-2-7-3-4-8(11(13)14)9(12)6-7/h1-4,6,12H,5H2
InChIKeyUXMSIMCQGVLVSW-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.55
Rot. Bonds3

About 5-(3-chloroprop-1-enyl)-2-nitrophenol

5-(3-chloroprop-1-enyl)-2-nitrophenol (PubChem CID 169477764) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 5-(3-chloroprop-1-enyl)-2-nitrophenol.

Molecular Properties

Compound Name5-(3-chloroprop-1-enyl)-2-nitrophenol
PubChem CID169477764
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name5-(3-chloroprop-1-enyl)-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C=CCCl)cc1O
InChIInChI=1S/C9H8ClNO3/c10-5-1-2-7-3-4-8(11(13)14)9(12)6-7/h1-4,6,12H,5H2
InChIKeyUXMSIMCQGVLVSW-UHFFFAOYSA-N
XLogP2.55
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.55
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-(3-hydroxy-4-nitrophenyl)but-3-enal
CID 170482322
5-(4-bromobut-1-enyl)-2-nitrophenol
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5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde
CID 169477966
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
4-(3-chloroprop-1-enyl)-2-nitroaniline
CID 169477663
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602
(E)-3-(3-hydroxy-4-nitrophenyl)prop-2-enamide
CID 21184793
2-chloro-5-(3-chloroprop-1-enyl)phenol
CID 169476940
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 59917054
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
5-[(Z)-2-(6-methyl-2-pyridinyl)ethenyl]-2-nitrophenol
CID 69157141
5-(3-chloroprop-1-enyl)-2-methoxyphenol
CID 169477190

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-1-enyl)-2-nitrophenol?
The IUPAC name of 5-(3-chloroprop-1-enyl)-2-nitrophenol (CID 169477764) is 5-(3-chloroprop-1-enyl)-2-nitrophenol.
What is the SMILES notation for 5-(3-chloroprop-1-enyl)-2-nitrophenol?
The canonical SMILES for 5-(3-chloroprop-1-enyl)-2-nitrophenol is O=[N+]([O-])c1ccc(C=CCCl)cc1O.
What is the InChIKey of 5-(3-chloroprop-1-enyl)-2-nitrophenol?
The InChIKey is UXMSIMCQGVLVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-5-1-2-7-3-4-8(11(13)14)9(12)6-7/h1-4,6,12H,5H2.
What are the key properties of 5-(3-chloroprop-1-enyl)-2-nitrophenol?
5-(3-chloroprop-1-enyl)-2-nitrophenol has a molecular weight of 213.62 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-1-enyl)-2-nitrophenol is sourced from PubChem (CID 169477764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).