1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol

C9H13NO4 — CID 163510718

IUPAC1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol
SMILESCOC1C=C(C(O)C[N+](=O)[O-])C=CC1
InChIInChI=1S/C9H13NO4/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-3,5,8-9,11H,4,6H2,1H3
InChIKeyDCLSEVZFYLDXNA-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.53
Rot. Bonds4

About 1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol

1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol (PubChem CID 163510718) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol.

Molecular Properties

Compound Name1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol
PubChem CID163510718
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol
SMILESCOC1C=C(C(O)C[N+](=O)[O-])C=CC1
InChIInChI=1S/C9H13NO4/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-3,5,8-9,11H,4,6H2,1H3
InChIKeyDCLSEVZFYLDXNA-UHFFFAOYSA-N
XLogP0.53
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol?
The IUPAC name of 1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol (CID 163510718) is 1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol.
What is the SMILES notation for 1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol?
The canonical SMILES for 1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol is COC1C=C(C(O)C[N+](=O)[O-])C=CC1.
What is the InChIKey of 1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol?
The InChIKey is DCLSEVZFYLDXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-3,5,8-9,11H,4,6H2,1H3.
What are the key properties of 1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol?
1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol has a molecular weight of 199.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxycyclohexa-1,5-dien-1-yl)-2-nitroethanol is sourced from PubChem (CID 163510718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).