1-chloroethanol;1-methoxy-4-nitrobenzene

C9H12ClNO4 — CID 145362894

IUPAC1-chloroethanol;1-methoxy-4-nitrobenzene
SMILESCC(O)Cl.COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7NO3.C2H5ClO/c1-11-7-4-2-6(3-5-7)8(9)10;1-2(3)4/h2-5H,1H3;2,4H,1H3
InChIKeyDGIQPFSKOZOAQJ-UHFFFAOYSA-N
MW233.65 g/mol
LogP2.17
Rot. Bonds2

About 1-chloroethanol;1-methoxy-4-nitrobenzene

1-chloroethanol;1-methoxy-4-nitrobenzene (PubChem CID 145362894) has the molecular formula C9H12ClNO4 and a molecular weight of 233.65 g/mol. Its IUPAC name is 1-chloroethanol;1-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-chloroethanol;1-methoxy-4-nitrobenzene
PubChem CID145362894
Molecular FormulaC9H12ClNO4
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Name1-chloroethanol;1-methoxy-4-nitrobenzene
SMILESCC(O)Cl.COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7NO3.C2H5ClO/c1-11-7-4-2-6(3-5-7)8(9)10;1-2(3)4/h2-5H,1H3;2,4H,1H3
InChIKeyDGIQPFSKOZOAQJ-UHFFFAOYSA-N
XLogP2.17
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
trihydroxy-(4-nitrophenoxy)phosphanium
CID 70832943
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
CID 154621314
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872

Frequently Asked Questions

What is the IUPAC name of 1-chloroethanol;1-methoxy-4-nitrobenzene?
The IUPAC name of 1-chloroethanol;1-methoxy-4-nitrobenzene (CID 145362894) is 1-chloroethanol;1-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-chloroethanol;1-methoxy-4-nitrobenzene?
The canonical SMILES for 1-chloroethanol;1-methoxy-4-nitrobenzene is CC(O)Cl.COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-chloroethanol;1-methoxy-4-nitrobenzene?
The InChIKey is DGIQPFSKOZOAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.C2H5ClO/c1-11-7-4-2-6(3-5-7)8(9)10;1-2(3)4/h2-5H,1H3;2,4H,1H3.
What are the key properties of 1-chloroethanol;1-methoxy-4-nitrobenzene?
1-chloroethanol;1-methoxy-4-nitrobenzene has a molecular weight of 233.65 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethanol;1-methoxy-4-nitrobenzene is sourced from PubChem (CID 145362894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).