[3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate

C17H19NO5 — CID 129251331

IUPAC[3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate
SMILESCc1c(OC(=O)O)ccc([N+](=O)[O-])c1C1C2CC/C=C\CCC21
InChIInChI=1S/C17H19NO5/c1-10-14(23-17(19)20)9-8-13(18(21)22)15(10)16-11-6-4-2-3-5-7-12(11)16/h2-3,8-9,11-12,16H,4-7H2,1H3,(H,19,20)/b3-2-
InChIKeyABNPCYVAKUBIHI-IHWYPQMZSA-N
MW317.34 g/mol
LogP4.42
Rot. Bonds3

About [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate

[3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate (PubChem CID 129251331) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate
PubChem CID129251331
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate
SMILESCc1c(OC(=O)O)ccc([N+](=O)[O-])c1C1C2CC/C=C\CCC21
InChIInChI=1S/C17H19NO5/c1-10-14(23-17(19)20)9-8-13(18(21)22)15(10)16-11-6-4-2-3-5-7-12(11)16/h2-3,8-9,11-12,16H,4-7H2,1H3,(H,19,20)/b3-2-
InChIKeyABNPCYVAKUBIHI-IHWYPQMZSA-N
XLogP4.42
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate
CID 91272680
(3aS,4R,9bR)-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 1203032
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
6-methoxy-2-methyl-3-nitrophenol
CID 10058181
(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 760929
9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2873024
(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
CID 175023521
(3aR,4R,9bS)-4-[(1R)-cyclohex-3-en-1-yl]-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11898056
[2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate
CID 17239817
2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid
CID 68657505
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884
2-cyclohexyloxy-6-nitrobenzoic acid
CID 107341200

Frequently Asked Questions

What is the IUPAC name of [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate (CID 129251331) is [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate is Cc1c(OC(=O)O)ccc([N+](=O)[O-])c1C1C2CC/C=C\CCC21.
What is the InChIKey of [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate?
The InChIKey is ABNPCYVAKUBIHI-IHWYPQMZSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10-14(23-17(19)20)9-8-13(18(21)22)15(10)16-11-6-4-2-3-5-7-12(11)16/h2-3,8-9,11-12,16H,4-7H2,1H3,(H,19,20)/b3-2-.
What are the key properties of [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate?
[3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate has a molecular weight of 317.34 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 129251331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).