methyl (2R)-2-methyl-2-nitropent-4-enoate

C7H11NO4 — CID 102447074

IUPACmethyl (2R)-2-methyl-2-nitropent-4-enoate
SMILESC=CC[C@](C)(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-4-5-7(2,8(10)11)6(9)12-3/h4H,1,5H2,2-3H3/t7-/m1/s1
InChIKeyKXECKSAKSORVOZ-SSDOTTSWSA-N
MW173.17 g/mol
LogP0.77
Rot. Bonds4

About methyl (2R)-2-methyl-2-nitropent-4-enoate

methyl (2R)-2-methyl-2-nitropent-4-enoate (PubChem CID 102447074) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl (2R)-2-methyl-2-nitropent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-2-nitropent-4-enoate
PubChem CID102447074
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl (2R)-2-methyl-2-nitropent-4-enoate
SMILESC=CC[C@](C)(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-4-5-7(2,8(10)11)6(9)12-3/h4H,1,5H2,2-3H3/t7-/m1/s1
InChIKeyKXECKSAKSORVOZ-SSDOTTSWSA-N
XLogP0.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-Pentenoic acid, 2-nitro-, ethyl ester
CID 11019339
Methyl 2-nitropent-4-enoate
CID 13331828
(R)-tert-Butyl 2-methyl-2-nitropent-4-enoate
CID 10512855
Ethyl 2-nitro-2-prop-2-enylpent-4-enoate
CID 10899955
trans-methyl (1R,2S)-2-ethenyl-1-nitrocyclopropane-1-carboxylate
CID 101386438
Acetic acid, 2-(1-buten-3-yl)-2-nitro-, ethyl ester
CID 533664
methyl (2S)-2-nitropent-4-enoate
CID 88878128
Ethyl 2-nitro-2-prop-2-enylpenta-3,4-dienoate
CID 171479150
ethyl (2R)-2-methyl-2-nitropent-4-enoate
CID 10702731
4-Pentenoic acid, 2-methyl-2-nitro-, 1,1-dimethylethyl ester, (S)-
CID 10846339
Ethyl 2,2-dinitropent-4-enoate
CID 71389813
trans-methyl (1S,2R)-2-ethenyl-1-nitrocyclopropane-1-carboxylate
CID 101386439

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-2-nitropent-4-enoate?
The IUPAC name of methyl (2R)-2-methyl-2-nitropent-4-enoate (CID 102447074) is methyl (2R)-2-methyl-2-nitropent-4-enoate.
What is the SMILES notation for methyl (2R)-2-methyl-2-nitropent-4-enoate?
The canonical SMILES for methyl (2R)-2-methyl-2-nitropent-4-enoate is C=CC[C@](C)(C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-methyl-2-nitropent-4-enoate?
The InChIKey is KXECKSAKSORVOZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4-5-7(2,8(10)11)6(9)12-3/h4H,1,5H2,2-3H3/t7-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-2-nitropent-4-enoate?
methyl (2R)-2-methyl-2-nitropent-4-enoate has a molecular weight of 173.17 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-2-nitropent-4-enoate is sourced from PubChem (CID 102447074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).