phenyl (Z)-4-nitropent-2-enoate

C11H11NO4 — CID 174729096

IUPACphenyl (Z)-4-nitropent-2-enoate
SMILESCC(/C=C\C(=O)Oc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-9(12(14)15)7-8-11(13)16-10-5-3-2-4-6-10/h2-9H,1H3/b8-7-
InChIKeyMZLAYCSKRWMHRR-FPLPWBNLSA-N
MW221.21 g/mol
LogP1.81
Rot. Bonds4

About phenyl (Z)-4-nitropent-2-enoate

phenyl (Z)-4-nitropent-2-enoate (PubChem CID 174729096) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is phenyl (Z)-4-nitropent-2-enoate.

Molecular Properties

Compound Namephenyl (Z)-4-nitropent-2-enoate
PubChem CID174729096
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namephenyl (Z)-4-nitropent-2-enoate
SMILESCC(/C=C\C(=O)Oc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-9(12(14)15)7-8-11(13)16-10-5-3-2-4-6-10/h2-9H,1H3/b8-7-
InChIKeyMZLAYCSKRWMHRR-FPLPWBNLSA-N
XLogP1.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

phenyl 4,4-dichlorobut-2-enoate
CID 70163713
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate
CID 177488271
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate
CID 130411711
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213

Frequently Asked Questions

What is the IUPAC name of phenyl (Z)-4-nitropent-2-enoate?
The IUPAC name of phenyl (Z)-4-nitropent-2-enoate (CID 174729096) is phenyl (Z)-4-nitropent-2-enoate.
What is the SMILES notation for phenyl (Z)-4-nitropent-2-enoate?
The canonical SMILES for phenyl (Z)-4-nitropent-2-enoate is CC(/C=C\C(=O)Oc1ccccc1)[N+](=O)[O-].
What is the InChIKey of phenyl (Z)-4-nitropent-2-enoate?
The InChIKey is MZLAYCSKRWMHRR-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H11NO4/c1-9(12(14)15)7-8-11(13)16-10-5-3-2-4-6-10/h2-9H,1H3/b8-7-.
What are the key properties of phenyl (Z)-4-nitropent-2-enoate?
phenyl (Z)-4-nitropent-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (Z)-4-nitropent-2-enoate is sourced from PubChem (CID 174729096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).