(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate

C14H15NO4 — CID 2827911

IUPAC(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)C1C2CCCCC21
InChIInChI=1S/C14H15NO4/c16-14(13-11-6-1-2-7-12(11)13)19-10-5-3-4-9(8-10)15(17)18/h3-5,8,11-13H,1-2,6-7H2
InChIKeyDEVYNXLGCKFLFU-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.94
Rot. Bonds3

About (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate

(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 2827911) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID2827911
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)C1C2CCCCC21
InChIInChI=1S/C14H15NO4/c16-14(13-11-6-1-2-7-12(11)13)19-10-5-3-4-9(8-10)15(17)18/h3-5,8,11-13H,1-2,6-7H2
InChIKeyDEVYNXLGCKFLFU-UHFFFAOYSA-N
XLogP2.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.94
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 796702
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
bis(3-nitrophenyl) hexanedioate
CID 139641795
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
2-(3-nitrophenoxy)cyclopentan-1-ol
CID 60878979
O-(3-nitrophenyl) carbamothioate
CID 56992342
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10075529
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate (CID 2827911) is (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate is O=C(Oc1cccc([N+](=O)[O-])c1)C1C2CCCCC21.
What is the InChIKey of (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is DEVYNXLGCKFLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-14(13-11-6-1-2-7-12(11)13)19-10-5-3-4-9(8-10)15(17)18/h3-5,8,11-13H,1-2,6-7H2.
What are the key properties of (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate?
(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 2827911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).