methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde

C14H17NO6 — CID 158468710

IUPACmethanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde
SMILESCO.COC1=CC=C(C=O)C1.O=CC1=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C7H8O2.C6H5NO3.CH4O/c1-9-7-3-2-6(4-7)5-8;8-4-5-1-2-6(3-5)7(9)10;1-2/h2-3,5H,4H2,1H3;1-2,4H,3H2;2H,1H3
InChIKeyHGBSQRBBWREBQS-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.33
Rot. Bonds4

About methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde

methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde (PubChem CID 158468710) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Namemethanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde
PubChem CID158468710
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namemethanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde
SMILESCO.COC1=CC=C(C=O)C1.O=CC1=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C7H8O2.C6H5NO3.CH4O/c1-9-7-3-2-6(4-7)5-8;8-4-5-1-2-6(3-5)7(9)10;1-2/h2-3,5H,4H2,1H3;1-2,4H,3H2;2H,1H3
InChIKeyHGBSQRBBWREBQS-UHFFFAOYSA-N
XLogP1.33
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623762
N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine
CID 118311568
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
CID 143037585
6-methoxy-3-nitro-2H-pyridin-1-amine
CID 150073959
3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918
methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate
CID 70416373
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
CID 145018495
2-methoxy-5-methyl-3-nitro-4H-azepine
CID 145081748
1-nitro-5-propylidenecyclohexa-1,3-diene
CID 142637545
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319

Frequently Asked Questions

What is the IUPAC name of methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde?
The IUPAC name of methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde (CID 158468710) is methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde.
What is the SMILES notation for methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde?
The canonical SMILES for methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde is CO.COC1=CC=C(C=O)C1.O=CC1=CC=C([N+](=O)[O-])C1.
What is the InChIKey of methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde?
The InChIKey is HGBSQRBBWREBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C6H5NO3.CH4O/c1-9-7-3-2-6(4-7)5-8;8-4-5-1-2-6(3-5)7(9)10;1-2/h2-3,5H,4H2,1H3;1-2,4H,3H2;2H,1H3.
What are the key properties of methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde?
methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde has a molecular weight of 295.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 158468710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).