(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone

C21H21NO4 — CID 101136006

IUPAC(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H21NO4/c1-26-18-10-6-14(7-11-18)21(23)20-16-3-2-15(12-16)19(20)13-4-8-17(9-5-13)22(24)25/h4-11,15-16,19-20H,2-3,12H2,1H3/t15-,16+,19+,20-/m1/s1
InChIKeyOCLJUBSNLZQOPJ-GIYDNNGJSA-N
MW351.40 g/mol
LogP4.62
Rot. Bonds5

About (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone

(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 101136006) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
PubChem CID101136006
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H21NO4/c1-26-18-10-6-14(7-11-18)21(23)20-16-3-2-15(12-16)19(20)13-4-8-17(9-5-13)22(24)25/h4-11,15-16,19-20H,2-3,12H2,1H3/t15-,16+,19+,20-/m1/s1
InChIKeyOCLJUBSNLZQOPJ-GIYDNNGJSA-N
XLogP4.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.62
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

1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
CID 101136009
(1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one
CID 132819586
[4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
CID 162537993
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 23992015
(4-nitrophenyl) 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124724654
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N-cyclopentyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 22010607
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 41307024

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone?
The IUPAC name of (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone (CID 101136006) is (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone is COc1ccc(C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone?
The InChIKey is OCLJUBSNLZQOPJ-GIYDNNGJSA-N. The full InChI is InChI=1S/C21H21NO4/c1-26-18-10-6-14(7-11-18)21(23)20-16-3-2-15(12-16)19(20)13-4-8-17(9-5-13)22(24)25/h4-11,15-16,19-20H,2-3,12H2,1H3/t15-,16+,19+,20-/m1/s1.
What are the key properties of (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone?
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 351.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 101136006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).