ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate

C15H17NO4 — CID 58801072

IUPACethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H17NO4/c1-2-20-15(17)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(18)19/h3-6,10,12H,2,7-9H2,1H3
InChIKeyHGPRDLAMKZDRND-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.34
Rot. Bonds4

About ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate

ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate (PubChem CID 58801072) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate
PubChem CID58801072
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H17NO4/c1-2-20-15(17)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(18)19/h3-6,10,12H,2,7-9H2,1H3
InChIKeyHGPRDLAMKZDRND-UHFFFAOYSA-N
XLogP3.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.34
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

ethyl 4-(3-chloro-4-fluorophenyl)cyclohex-3-ene-1-carboxylate
CID 67057759
ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
CID 129392349
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate
CID 174215170
ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate
CID 43953532
ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 67443876
ethyl (1S)-4-(3-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 67445034
ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485050
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
1,3-dinitrobenzene;ethyl butanoate
CID 174738528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate (CID 58801072) is ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is HGPRDLAMKZDRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-20-15(17)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(18)19/h3-6,10,12H,2,7-9H2,1H3.
What are the key properties of ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate?
ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 58801072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).