dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate

C19H21NO6 — CID 139114132

IUPACdimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=Cc3ccc([N+](=O)[O-])cc3C(C)(C)[C@@H]2C1
InChIInChI=1S/C19H21NO6/c1-18(2)14-8-13(20(23)24)6-5-11(14)7-12-9-19(10-15(12)18,16(21)25-3)17(22)26-4/h5-8,15H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyHQIDOMKJQUPRBZ-OAHLLOKOSA-N
MW359.38 g/mol
LogP3.01
Rot. Bonds3

About dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate

dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate (PubChem CID 139114132) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate
PubChem CID139114132
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namedimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=Cc3ccc([N+](=O)[O-])cc3C(C)(C)[C@@H]2C1
InChIInChI=1S/C19H21NO6/c1-18(2)14-8-13(20(23)24)6-5-11(14)7-12-9-19(10-15(12)18,16(21)25-3)17(22)26-4/h5-8,15H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyHQIDOMKJQUPRBZ-OAHLLOKOSA-N
XLogP3.01
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate with MolForge

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Related Compounds

methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
CID 15206076
dimethyl (4Z)-3-ethenyl-4-[1-(4-nitrophenyl)ethylidene]cyclopentane-1,1-dicarboxylate
CID 102214144
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate
CID 102485846
methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
CID 82046219
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate
CID 79644953
methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
CID 160632491
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395
methyl 1-(methylamino)-3-(3-nitrophenoxy)cyclopentane-1-carboxylate
CID 79646437

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate (CID 139114132) is dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=Cc3ccc([N+](=O)[O-])cc3C(C)(C)[C@@H]2C1.
What is the InChIKey of dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate?
The InChIKey is HQIDOMKJQUPRBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21NO6/c1-18(2)14-8-13(20(23)24)6-5-11(14)7-12-9-19(10-15(12)18,16(21)25-3)17(22)26-4/h5-8,15H,9-10H2,1-4H3/t15-/m1/s1.
What are the key properties of dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate?
dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate has a molecular weight of 359.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 139114132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).