(5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H14Cl3NO4 — CID 134116445

IUPAC(5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14Cl3NO4/c1-15(2)10(6-12(17)18)13(15)14(20)23-7-8-5-9(16)3-4-11(8)19(21)22/h3-6,10,13H,7H2,1-2H3
InChIKeyCNONUQKCKUSGEY-UHFFFAOYSA-N
MW378.64 g/mol
LogP4.88
Rot. Bonds5

About (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 134116445) has the molecular formula C15H14Cl3NO4 and a molecular weight of 378.64 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID134116445
Molecular FormulaC15H14Cl3NO4
Molecular Weight378.64 g/mol
Exact Mass377.00
IUPAC Name(5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14Cl3NO4/c1-15(2)10(6-12(17)18)13(15)14(20)23-7-8-5-9(16)3-4-11(8)19(21)22/h3-6,10,13H,7H2,1-2H3
InChIKeyCNONUQKCKUSGEY-UHFFFAOYSA-N
XLogP4.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 54.88
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'}

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Related Compounds

(4-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134116443
(2,4-difluorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88762582
(5-chloro-2-nitrophenyl)methoxy-trimethylsilane
CID 91738137
[2,4-difluoro-3-(trifluoromethyl)phenyl]methyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123671734
4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451328
trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88691520
1-[(5-chloro-2-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 79579724
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88661930
[2,3,5-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 146548646

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 134116445) is (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CNONUQKCKUSGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO4/c1-15(2)10(6-12(17)18)13(15)14(20)23-7-8-5-9(16)3-4-11(8)19(21)22/h3-6,10,13H,7H2,1-2H3.
What are the key properties of (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 378.64 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 134116445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).