[1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate

C18H15NO5 — CID 139729428

IUPAC[1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1([N+](=O)[O-])C=CC(C(=O)C=Cc2ccccc2)=CC1
InChIInChI=1S/C18H15NO5/c1-2-17(21)24-18(19(22)23)12-10-15(11-13-18)16(20)9-8-14-6-4-3-5-7-14/h2-12H,1,13H2
InChIKeyUFZQOEAWENQHMH-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.86
Rot. Bonds6

About [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate

[1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate (PubChem CID 139729428) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate
PubChem CID139729428
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name[1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1([N+](=O)[O-])C=CC(C(=O)C=Cc2ccccc2)=CC1
InChIInChI=1S/C18H15NO5/c1-2-17(21)24-18(19(22)23)12-10-15(11-13-18)16(20)9-8-14-6-4-3-5-7-14/h2-12H,1,13H2
InChIKeyUFZQOEAWENQHMH-UHFFFAOYSA-N
XLogP2.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 175019991
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 70209671
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol
CID 173344642
calcium;hydride;2-phenylethenyl prop-2-enoate
CID 174470011
2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile
CID 71434536
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-phenylprop-2-enamide;prop-2-enamide
CID 66955302
4-(3-phenylprop-2-enoyl)naphthalene-1-carboxylic acid
CID 70207100
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313

Frequently Asked Questions

What is the IUPAC name of [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate?
The IUPAC name of [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate (CID 139729428) is [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate?
The canonical SMILES for [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate is C=CC(=O)OC1([N+](=O)[O-])C=CC(C(=O)C=Cc2ccccc2)=CC1.
What is the InChIKey of [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate?
The InChIKey is UFZQOEAWENQHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-2-17(21)24-18(19(22)23)12-10-15(11-13-18)16(20)9-8-14-6-4-3-5-7-14/h2-12H,1,13H2.
What are the key properties of [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate?
[1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate has a molecular weight of 325.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 139729428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).