methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate

C14H12ClNO5 — CID 163701854

IUPACmethyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCCC=C1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO5/c1-20-14(17)10-4-2-3-5-12(10)21-13-8-9(15)6-7-11(13)16(18)19/h4-8H,2-3H2,1H3
InChIKeyKBSASDGEAMQDIL-UHFFFAOYSA-N
MW309.70 g/mol
LogP3.40
Rot. Bonds4

About methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate

methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 163701854) has the molecular formula C14H12ClNO5 and a molecular weight of 309.70 g/mol. Its IUPAC name is methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate
PubChem CID163701854
Molecular FormulaC14H12ClNO5
Molecular Weight309.70 g/mol
Exact Mass309.04
IUPAC Namemethyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCCC=C1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO5/c1-20-14(17)10-4-2-3-5-12(10)21-13-8-9(15)6-7-11(13)16(18)19/h4-8H,2-3H2,1H3
InChIKeyKBSASDGEAMQDIL-UHFFFAOYSA-N
XLogP3.40
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate 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

4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate
CID 2741452
4-(5-chloro-2-nitrophenoxy)-N-methylaniline
CID 115471949
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
CID 14489875
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
[4-(5-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-yl]hydrazine
CID 80920555
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
CID 66457481
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
CID 63374746
2-chloro-4-(5-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859158

Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate (CID 163701854) is methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCCC=C1Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is KBSASDGEAMQDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO5/c1-20-14(17)10-4-2-3-5-12(10)21-13-8-9(15)6-7-11(13)16(18)19/h4-8H,2-3H2,1H3.
What are the key properties of methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate?
methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 309.70 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-chloro-2-nitrophenoxy)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 163701854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).