1-chloro-4-(nitromethoxy)benzene

C7H6ClNO3 — CID 68968293

IUPAC1-chloro-4-(nitromethoxy)benzene
SMILESO=[N+]([O-])COc1ccc(Cl)cc1
InChIInChI=1S/C7H6ClNO3/c8-6-1-3-7(4-2-6)12-5-9(10)11/h1-4H,5H2
InChIKeyLLIRRZMVFJAJNY-UHFFFAOYSA-N
MW187.58 g/mol
LogP1.95
Rot. Bonds3

About 1-chloro-4-(nitromethoxy)benzene

1-chloro-4-(nitromethoxy)benzene (PubChem CID 68968293) has the molecular formula C7H6ClNO3 and a molecular weight of 187.58 g/mol. Its IUPAC name is 1-chloro-4-(nitromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-(nitromethoxy)benzene
PubChem CID68968293
Molecular FormulaC7H6ClNO3
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Name1-chloro-4-(nitromethoxy)benzene
SMILESO=[N+]([O-])COc1ccc(Cl)cc1
InChIInChI=1S/C7H6ClNO3/c8-6-1-3-7(4-2-6)12-5-9(10)11/h1-4H,5H2
InChIKeyLLIRRZMVFJAJNY-UHFFFAOYSA-N
XLogP1.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.58
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1,3-dinitro-5-(nitromethoxy)benzene
CID 57227824
2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid
CID 117067467
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
(4-chlorophenoxy)methyl-trifluoroboranuide
CID 63704950
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
1-chloro-4-(2,2-dichloroethoxy)benzene
CID 143327001
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(nitromethoxy)benzene?
The IUPAC name of 1-chloro-4-(nitromethoxy)benzene (CID 68968293) is 1-chloro-4-(nitromethoxy)benzene.
What is the SMILES notation for 1-chloro-4-(nitromethoxy)benzene?
The canonical SMILES for 1-chloro-4-(nitromethoxy)benzene is O=[N+]([O-])COc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(nitromethoxy)benzene?
The InChIKey is LLIRRZMVFJAJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3/c8-6-1-3-7(4-2-6)12-5-9(10)11/h1-4H,5H2.
What are the key properties of 1-chloro-4-(nitromethoxy)benzene?
1-chloro-4-(nitromethoxy)benzene has a molecular weight of 187.58 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(nitromethoxy)benzene is sourced from PubChem (CID 68968293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).