1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene

C9H10ClNO4 — CID 125116075

IUPAC1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
SMILESCCOc1cc([N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C9H10ClNO4/c1-3-15-8-5-6(11(12)13)4-7(10)9(8)14-2/h4-5H,3H2,1-2H3
InChIKeyHCPJYEUEUWXLDK-UHFFFAOYSA-N
MW231.63 g/mol
LogP2.66
Rot. Bonds4

About 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene

1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene (PubChem CID 125116075) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
PubChem CID125116075
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
SMILESCCOc1cc([N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C9H10ClNO4/c1-3-15-8-5-6(11(12)13)4-7(10)9(8)14-2/h4-5H,3H2,1-2H3
InChIKeyHCPJYEUEUWXLDK-UHFFFAOYSA-N
XLogP2.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-methoxy-5-nitro-3-propoxybenzene
CID 125116278
2-chloro-6-ethoxy-4-nitrophenol
CID 71327079
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292475
3-chloro-5-ethoxy-4-methoxyphenol
CID 121210329
1-(3-chloro-5-ethoxy-4-methoxyphenyl)propan-1-one
CID 83952614
1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
CID 63629148
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215608
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 25180784
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402
1-butoxy-4-chloro-5-methoxy-2-nitrobenzene;1-chloro-4-ethoxy-2-methoxy-5-nitrobenzene;1,3-dichloro-2-methoxy-4-methyl-5-nitrobenzene
CID 157107191

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene?
The IUPAC name of 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene (CID 125116075) is 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene?
The canonical SMILES for 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene is CCOc1cc([N+](=O)[O-])cc(Cl)c1OC.
What is the InChIKey of 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene?
The InChIKey is HCPJYEUEUWXLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c1-3-15-8-5-6(11(12)13)4-7(10)9(8)14-2/h4-5H,3H2,1-2H3.
What are the key properties of 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene?
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene has a molecular weight of 231.63 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene is sourced from PubChem (CID 125116075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).