3-(4-nitrophenyl)propyl hydrogen carbonate

C10H11NO5 — CID 67493125

IUPAC3-(4-nitrophenyl)propyl hydrogen carbonate
SMILESO=C(O)OCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5/c12-10(13)16-7-1-2-8-3-5-9(6-4-8)11(14)15/h3-6H,1-2,7H2,(H,12,13)
InChIKeyPMFDAAVLQWQLPG-UHFFFAOYSA-N
MW225.20 g/mol
LogP2.22
Rot. Bonds5

About 3-(4-nitrophenyl)propyl hydrogen carbonate

3-(4-nitrophenyl)propyl hydrogen carbonate (PubChem CID 67493125) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-(4-nitrophenyl)propyl hydrogen carbonate.

Molecular Properties

Compound Name3-(4-nitrophenyl)propyl hydrogen carbonate
PubChem CID67493125
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name3-(4-nitrophenyl)propyl hydrogen carbonate
SMILESO=C(O)OCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5/c12-10(13)16-7-1-2-8-3-5-9(6-4-8)11(14)15/h3-6H,1-2,7H2,(H,12,13)
InChIKeyPMFDAAVLQWQLPG-UHFFFAOYSA-N
XLogP2.22
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 52.22
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

9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
5-(4-nitrophenyl)pentyl acetate
CID 101451915
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
3-(4-nitrophenyl)propanoate
CID 6923582
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)propyl hydrogen carbonate?
The IUPAC name of 3-(4-nitrophenyl)propyl hydrogen carbonate (CID 67493125) is 3-(4-nitrophenyl)propyl hydrogen carbonate.
What is the SMILES notation for 3-(4-nitrophenyl)propyl hydrogen carbonate?
The canonical SMILES for 3-(4-nitrophenyl)propyl hydrogen carbonate is O=C(O)OCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)propyl hydrogen carbonate?
The InChIKey is PMFDAAVLQWQLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c12-10(13)16-7-1-2-8-3-5-9(6-4-8)11(14)15/h3-6H,1-2,7H2,(H,12,13).
What are the key properties of 3-(4-nitrophenyl)propyl hydrogen carbonate?
3-(4-nitrophenyl)propyl hydrogen carbonate has a molecular weight of 225.20 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)propyl hydrogen carbonate is sourced from PubChem (CID 67493125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).