methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate

C9H11NO4 — CID 163429641

IUPACmethyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C([N+](=O)[O-])=CCC1
InChIInChI=1S/C9H11NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h5H,3-4H2,1-2H3
InChIKeyAPJWWVSFQVYVLY-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.43
Rot. Bonds2

About methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate

methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate (PubChem CID 163429641) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
PubChem CID163429641
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C([N+](=O)[O-])=CCC1
InChIInChI=1S/C9H11NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h5H,3-4H2,1-2H3
InChIKeyAPJWWVSFQVYVLY-UHFFFAOYSA-N
XLogP1.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.43
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

Methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate
CID 172514211
Ethyl 4,5-dimethyl-2-nitro-1,4-cyclohexadien-1-ylcarboxylate
CID 129766068
Methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate
CID 20619347
Ethyl 3-nitro-6-oxocyclohexa-1,3-diene-1-carboxylate
CID 22748469
Methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 57279638
Methyl 4-hydroxy-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 68014383
methyl 2-[(Z)-2-nitroprop-1-enyl]-4-phosphanylcyclopenta-1,3-diene-1-carboxylate
CID 68190990
Methyl 4-amino-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 118463448
methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate
CID 143208373
ethyl (Z,2Z)-3-ethyl-2-(1-nitroethylidene)pent-3-enoate
CID 144415631
Methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 144787090
methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate
CID 156741249

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate (CID 163429641) is methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(C)C([N+](=O)[O-])=CCC1.
What is the InChIKey of methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is APJWWVSFQVYVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h5H,3-4H2,1-2H3.
What are the key properties of methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 197.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163429641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).