ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate

C8H9NO4 — CID 134890528

IUPACethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C8H9NO4/c1-2-13-8(10)6-3-4-7(5-6)9(11)12/h3-4H,2,5H2,1H3
InChIKeyOCHLHFQVCLVOSJ-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.04
Rot. Bonds3

About ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate

ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate (PubChem CID 134890528) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate
PubChem CID134890528
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Nameethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C8H9NO4/c1-2-13-8(10)6-3-4-7(5-6)9(11)12/h3-4H,2,5H2,1H3
InChIKeyOCHLHFQVCLVOSJ-UHFFFAOYSA-N
XLogP1.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.04
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 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate
CID 134905790
Methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate
CID 20619347
(4-Nitrocyclopenta-1,3-dien-1-yl)methyl acetate
CID 57574700
methyl 2-[(Z)-2-nitroprop-1-enyl]-4-phosphanylcyclopenta-1,3-diene-1-carboxylate
CID 68190990
ethyl (4E,6Z)-8-methoxy-4-nitronona-4,6,8-trienoate
CID 130285627
Methyl 2-chloro-4-nitrocyclopenta-1,3-diene-1-carboxylate
CID 159514232
Methyl 5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 161527274
ethyl (2E,5E,7Z)-4-methylidene-6-nitronona-2,5,7-trienoate
CID 164131477
methyl (2Z,4E,6E)-2-ethyl-3,4,8-trimethyl-7-nitronona-2,4,6,8-tetraenoate
CID 166948908
Butyl 3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 173225996
Methyl 6-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 174243318
1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate
CID 11253231

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate (CID 134890528) is ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C([N+](=O)[O-])C1.
What is the InChIKey of ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate?
The InChIKey is OCHLHFQVCLVOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-2-13-8(10)6-3-4-7(5-6)9(11)12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate?
ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate has a molecular weight of 183.16 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 134890528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).