1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene

C9H11NO2 — CID 144623762

IUPAC1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
SMILESC/C=C/C1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C9H11NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2-4,6H,5,7H2,1H3/b3-2+
InChIKeyKQHDMQLNOFVMIO-NSCUHMNNSA-N
MW165.19 g/mol
LogP2.44
Rot. Bonds2

About 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene

1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene (PubChem CID 144623762) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
PubChem CID144623762
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
SMILESC/C=C/C1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C9H11NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2-4,6H,5,7H2,1H3/b3-2+
InChIKeyKQHDMQLNOFVMIO-NSCUHMNNSA-N
XLogP2.44
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

4-nitrocyclohexa-1,3-diene-1-carbaldehyde
CID 89278893
(4-nitrocyclohexa-1,3-dien-1-yl)methanol
CID 171521751
3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one
CID 145284398
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
CID 143037585
1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one
CID 142109126
3-nitrocyclopent-2-en-1-one
CID 12657513
2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene
CID 142966788
N-methyl-1-(5-nitro-3,4-dihydropyridin-2-yl)methanimine
CID 163807481
2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol
CID 129049350
1-chloro-2,4-dinitrocyclohexa-1,3-diene
CID 19935349
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
ethane;1-nitrocyclohexene
CID 123419787

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene?
The IUPAC name of 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene (CID 144623762) is 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene is C/C=C/C1=CC=C([N+](=O)[O-])CC1.
What is the InChIKey of 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene?
The InChIKey is KQHDMQLNOFVMIO-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2-4,6H,5,7H2,1H3/b3-2+.
What are the key properties of 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene?
1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene has a molecular weight of 165.19 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 144623762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).