3-(4-chloro-2-nitrophenoxy)propan-1-ol

C9H10ClNO4 — CID 43509924

IUPAC3-(4-chloro-2-nitrophenoxy)propan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)ccc1OCCCO
InChIInChI=1S/C9H10ClNO4/c10-7-2-3-9(15-5-1-4-12)8(6-7)11(13)14/h2-3,6,12H,1,4-5H2
InChIKeySPALOAYIDBENJA-UHFFFAOYSA-N
MW231.63 g/mol
LogP2.01
Rot. Bonds5

About 3-(4-chloro-2-nitrophenoxy)propan-1-ol

3-(4-chloro-2-nitrophenoxy)propan-1-ol (PubChem CID 43509924) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenoxy)propan-1-ol.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenoxy)propan-1-ol
PubChem CID43509924
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name3-(4-chloro-2-nitrophenoxy)propan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)ccc1OCCCO
InChIInChI=1S/C9H10ClNO4/c10-7-2-3-9(15-5-1-4-12)8(6-7)11(13)14/h2-3,6,12H,1,4-5H2
InChIKeySPALOAYIDBENJA-UHFFFAOYSA-N
XLogP2.01
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-2-nitro-1-pent-4-ynoxybenzene
CID 115870869
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
CID 19604125
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119406880
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenoxy)propan-1-ol?
The IUPAC name of 3-(4-chloro-2-nitrophenoxy)propan-1-ol (CID 43509924) is 3-(4-chloro-2-nitrophenoxy)propan-1-ol.
What is the SMILES notation for 3-(4-chloro-2-nitrophenoxy)propan-1-ol?
The canonical SMILES for 3-(4-chloro-2-nitrophenoxy)propan-1-ol is O=[N+]([O-])c1cc(Cl)ccc1OCCCO.
What is the InChIKey of 3-(4-chloro-2-nitrophenoxy)propan-1-ol?
The InChIKey is SPALOAYIDBENJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c10-7-2-3-9(15-5-1-4-12)8(6-7)11(13)14/h2-3,6,12H,1,4-5H2.
What are the key properties of 3-(4-chloro-2-nitrophenoxy)propan-1-ol?
3-(4-chloro-2-nitrophenoxy)propan-1-ol has a molecular weight of 231.63 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenoxy)propan-1-ol is sourced from PubChem (CID 43509924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).