9-(4-nitrophenyl)nonyl hydrogen carbonate

C16H23NO5 — CID 178069653

IUPAC9-(4-nitrophenyl)nonyl hydrogen carbonate
SMILESO=C(O)OCCCCCCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO5/c18-16(19)22-13-7-5-3-1-2-4-6-8-14-9-11-15(12-10-14)17(20)21/h9-12H,1-8,13H2,(H,18,19)
InChIKeySMJIAWSZUPKTLR-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.56
Rot. Bonds11

About 9-(4-nitrophenyl)nonyl hydrogen carbonate

9-(4-nitrophenyl)nonyl hydrogen carbonate (PubChem CID 178069653) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 9-(4-nitrophenyl)nonyl hydrogen carbonate.

Molecular Properties

Compound Name9-(4-nitrophenyl)nonyl hydrogen carbonate
PubChem CID178069653
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name9-(4-nitrophenyl)nonyl hydrogen carbonate
SMILESO=C(O)OCCCCCCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO5/c18-16(19)22-13-7-5-3-1-2-4-6-8-14-9-11-15(12-10-14)17(20)21/h9-12H,1-8,13H2,(H,18,19)
InChIKeySMJIAWSZUPKTLR-UHFFFAOYSA-N
XLogP4.56
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
5-(4-nitrophenyl)pentyl acetate
CID 101451915
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
4-phenylbutyl 2-hydroxy-5-nitrobenzoate
CID 11723207
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 6736750
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928

Frequently Asked Questions

What is the IUPAC name of 9-(4-nitrophenyl)nonyl hydrogen carbonate?
The IUPAC name of 9-(4-nitrophenyl)nonyl hydrogen carbonate (CID 178069653) is 9-(4-nitrophenyl)nonyl hydrogen carbonate.
What is the SMILES notation for 9-(4-nitrophenyl)nonyl hydrogen carbonate?
The canonical SMILES for 9-(4-nitrophenyl)nonyl hydrogen carbonate is O=C(O)OCCCCCCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9-(4-nitrophenyl)nonyl hydrogen carbonate?
The InChIKey is SMJIAWSZUPKTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c18-16(19)22-13-7-5-3-1-2-4-6-8-14-9-11-15(12-10-14)17(20)21/h9-12H,1-8,13H2,(H,18,19).
What are the key properties of 9-(4-nitrophenyl)nonyl hydrogen carbonate?
9-(4-nitrophenyl)nonyl hydrogen carbonate has a molecular weight of 309.36 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)nonyl hydrogen carbonate is sourced from PubChem (CID 178069653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).