cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate

C14H13NO5 — CID 95760144

IUPACcis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate
SMILESC#CCOc1cccc(COC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1
InChIInChI=1S/C14H13NO5/c1-2-6-19-11-5-3-4-10(7-11)9-20-14(16)12-8-13(12)15(17)18/h1,3-5,7,12-13H,6,8-9H2/t12-,13+/m1/s1
InChIKeyMWZUDNNDWVVXOP-OLZOCXBDSA-N
MW275.26 g/mol
LogP1.41
Rot. Bonds6

About cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate

cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate (PubChem CID 95760144) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate
PubChem CID95760144
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namecis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate
SMILESC#CCOc1cccc(COC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1
InChIInChI=1S/C14H13NO5/c1-2-6-19-11-5-3-4-10(7-11)9-20-14(16)12-8-13(12)15(17)18/h1,3-5,7,12-13H,6,8-9H2/t12-,13+/m1/s1
InChIKeyMWZUDNNDWVVXOP-OLZOCXBDSA-N
XLogP1.41
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-prop-2-ynoxyphenyl)methanol
CID 10797067
methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate
CID 55728790
(2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate
CID 55999297
(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate
CID 55728583
phenacyl 2-nitrocyclopropane-1-carboxylate
CID 55728545
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
CID 94074251
(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride
CID 118892491
[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate
CID 59806471
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
(3-ethylphenyl)methyl cyclopropanecarboxylate
CID 137495375
(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate
CID 98541212
1-(3-prop-2-ynoxyphenyl)butan-2-amine
CID 60907609

Frequently Asked Questions

What is the IUPAC name of cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate?
The IUPAC name of cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate (CID 95760144) is cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate is C#CCOc1cccc(COC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1.
What is the InChIKey of cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate?
The InChIKey is MWZUDNNDWVVXOP-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-6-19-11-5-3-4-10(7-11)9-20-14(16)12-8-13(12)15(17)18/h1,3-5,7,12-13H,6,8-9H2/t12-,13+/m1/s1.
What are the key properties of cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate?
cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 95760144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).