2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid

C10H15NO4 — CID 10255676

IUPAC2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
SMILESO=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CCC[C@H]21
InChIInChI=1S/C10H15NO4/c12-9(13)5-10(6-11(14)15)4-7-2-1-3-8(7)10/h7-8H,1-6H2,(H,12,13)/t7-,8-,10-/m1/s1
InChIKeyAZUUYRHWOIBMFJ-NQMVMOMDSA-N
MW213.23 g/mol
LogP1.54
Rot. Bonds4

About 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid

2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid (PubChem CID 10255676) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
PubChem CID10255676
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
SMILESO=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CCC[C@H]21
InChIInChI=1S/C10H15NO4/c12-9(13)5-10(6-11(14)15)4-7-2-1-3-8(7)10/h7-8H,1-6H2,(H,12,13)/t7-,8-,10-/m1/s1
InChIKeyAZUUYRHWOIBMFJ-NQMVMOMDSA-N
XLogP1.54
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 129283550
2-[3-Fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 129283551
ethyl 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129283585
Ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129283586
2-[(1S,3S,5R,6S)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 129304442
ethyl 2-[(1S,3S,5R,6S)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129304448
ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129304459
2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid
CID 139300931
2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid
CID 155682555
2-[(1R,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]butanoic acid
CID 173812525
2-[(1R,2R,3S,6S,8R)-7,7-difluoro-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 175832842
trans-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid
CID 131525848

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid?
The IUPAC name of 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid (CID 10255676) is 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid.
What is the SMILES notation for 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid?
The canonical SMILES for 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid is O=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CCC[C@H]21.
What is the InChIKey of 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid?
The InChIKey is AZUUYRHWOIBMFJ-NQMVMOMDSA-N. The full InChI is InChI=1S/C10H15NO4/c12-9(13)5-10(6-11(14)15)4-7-2-1-3-8(7)10/h7-8H,1-6H2,(H,12,13)/t7-,8-,10-/m1/s1.
What are the key properties of 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid?
2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid has a molecular weight of 213.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid is sourced from PubChem (CID 10255676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).