4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol

C14H12ClNO3 — CID 173344642

IUPAC4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1(O)C=CC(C(Cl)=Cc2ccccc2)=CC1
InChIInChI=1S/C14H12ClNO3/c15-13(10-11-4-2-1-3-5-11)12-6-8-14(17,9-7-12)16(18)19/h1-8,10,17H,9H2
InChIKeyBXDQXEMRPIFENS-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.12
Rot. Bonds3

About 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol

4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 173344642) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol
PubChem CID173344642
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1(O)C=CC(C(Cl)=Cc2ccccc2)=CC1
InChIInChI=1S/C14H12ClNO3/c15-13(10-11-4-2-1-3-5-11)12-6-8-14(17,9-7-12)16(18)19/h1-8,10,17H,9H2
InChIKeyBXDQXEMRPIFENS-UHFFFAOYSA-N
XLogP3.12
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol (CID 173344642) is 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol is O=[N+]([O-])C1(O)C=CC(C(Cl)=Cc2ccccc2)=CC1.
What is the InChIKey of 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is BXDQXEMRPIFENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-13(10-11-4-2-1-3-5-11)12-6-8-14(17,9-7-12)16(18)19/h1-8,10,17H,9H2.
What are the key properties of 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol?
4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 277.71 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 173344642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).