methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate

C7H7NO4 — CID 20619347

IUPACmethyl 3-nitrocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C7H7NO4/c1-12-7(9)5-2-3-6(4-5)8(10)11/h3-4H,2H2,1H3
InChIKeyVQUIPVZFJCKKBV-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.65
Rot. Bonds2

About methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate

methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate (PubChem CID 20619347) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitrocyclopenta-1,3-diene-1-carboxylate
PubChem CID20619347
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Namemethyl 3-nitrocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C7H7NO4/c1-12-7(9)5-2-3-6(4-5)8(10)11/h3-4H,2H2,1H3
InChIKeyVQUIPVZFJCKKBV-UHFFFAOYSA-N
XLogP0.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.65
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-nitrocyclopenta-1,3-diene-1-carboxylate
CID 134890528
Ethyl 3-(2-nitropropan-2-yl)cyclopenta-1,3-diene-1-carboxylate
CID 134905790
3-Nitrocyclopenta-1,3-diene-1-carboxylic acid
CID 20619264
methyl 2-[(Z)-2-nitroprop-1-enyl]-4-phosphanylcyclopenta-1,3-diene-1-carboxylate
CID 68190990
Methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate;3-nitrocyclopenta-1,3-diene-1-carboxylic acid
CID 91478534
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442
methyl (E)-3-(5-nitrocyclohepta-1,4,6-trien-1-yl)prop-2-enoate
CID 141988370
methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate
CID 142285581
methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate
CID 143208373
Ethane;methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate
CID 143788277
methyl (2E,3Z)-2-ethylidene-5-nitrohexa-3,5-dienoate
CID 156272280
Methyl 2-chloro-3-nitrocyclopenta-1,3-diene-1-carboxylate
CID 157771764

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate (CID 20619347) is methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate is COC(=O)C1=CC([N+](=O)[O-])=CC1.
What is the InChIKey of methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate?
The InChIKey is VQUIPVZFJCKKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-12-7(9)5-2-3-6(4-5)8(10)11/h3-4H,2H2,1H3.
What are the key properties of methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate?
methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate has a molecular weight of 169.14 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 20619347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).