1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid

C29H37N5O9 — CID 158887258

IUPAC1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid
SMILESCC1CC(N=[N+]=[N-])C1.CC1CC(O)C1.CC1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4.C7H5NO4.C5H9N3.C5H10O/c1-8-6-11(7-8)17-12(14)9-2-4-10(5-3-9)13(15)16;9-7(10)5-1-3-6(4-2-5)8(11)12;1-4-2-5(3-4)7-8-6;1-4-2-5(6)3-4/h2-5,8,11H,6-7H2,1H3;1-4H,(H,9,10);4-5H,2-3H2,1H3;4-6H,2-3H2,1H3
InChIKeyJDUCGYZZLPKSBX-UHFFFAOYSA-N
MW599.64 g/mol
LogP6.72
Rot. Bonds6

About 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid

1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid (PubChem CID 158887258) has the molecular formula C29H37N5O9 and a molecular weight of 599.64 g/mol. Its IUPAC name is 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid.

Molecular Properties

Compound Name1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid
PubChem CID158887258
Molecular FormulaC29H37N5O9
Molecular Weight599.64 g/mol
Exact Mass599.26
IUPAC Name1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid
SMILESCC1CC(N=[N+]=[N-])C1.CC1CC(O)C1.CC1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4.C7H5NO4.C5H9N3.C5H10O/c1-8-6-11(7-8)17-12(14)9-2-4-10(5-3-9)13(15)16;9-7(10)5-1-3-6(4-2-5)8(11)12;1-4-2-5(3-4)7-8-6;1-4-2-5(6)3-4/h2-5,8,11H,6-7H2,1H3;1-4H,(H,9,10);4-5H,2-3H2,1H3;4-6H,2-3H2,1H3
InChIKeyJDUCGYZZLPKSBX-UHFFFAOYSA-N
XLogP6.72
TPSA218.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid?
The IUPAC name of 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid (CID 158887258) is 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid.
What is the SMILES notation for 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid?
The canonical SMILES for 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid is CC1CC(N=[N+]=[N-])C1.CC1CC(O)C1.CC1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid?
The InChIKey is JDUCGYZZLPKSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4.C7H5NO4.C5H9N3.C5H10O/c1-8-6-11(7-8)17-12(14)9-2-4-10(5-3-9)13(15)16;9-7(10)5-1-3-6(4-2-5)8(11)12;1-4-2-5(3-4)7-8-6;1-4-2-5(6)3-4/h2-5,8,11H,6-7H2,1H3;1-4H,(H,9,10);4-5H,2-3H2,1H3;4-6H,2-3H2,1H3.
What are the key properties of 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid?
1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid has a molecular weight of 599.64 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid is sourced from PubChem (CID 158887258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).