4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine

C12H16N2O4 — CID 139420776

IUPAC4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine
SMILESCOC1=CC([N+](=O)[O-])=CCC=C1N1CCOCC1
InChIInChI=1S/C12H16N2O4/c1-17-12-9-10(14(15)16)3-2-4-11(12)13-5-7-18-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKeyRTPBSNVZMIYXDW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.30
Rot. Bonds3

About 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine

4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine (PubChem CID 139420776) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine.

Molecular Properties

Compound Name4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine
PubChem CID139420776
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine
SMILESCOC1=CC([N+](=O)[O-])=CCC=C1N1CCOCC1
InChIInChI=1S/C12H16N2O4/c1-17-12-9-10(14(15)16)3-2-4-11(12)13-5-7-18-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKeyRTPBSNVZMIYXDW-UHFFFAOYSA-N
XLogP1.30
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine
CID 137455798
N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane
CID 142260539
ethane;4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine
CID 142373428
4-(5-Methoxycyclohepta-1,4,6-trien-1-yl)morpholine
CID 142919990
N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine
CID 142260540
4-ethenyl-3-[(E)-2-nitroprop-1-enyl]-6,7,9,9a-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine
CID 142373429
N-ethyl-N-methyl-2-[(2Z,4Z)-6-methyl-2-nitrohepta-2,4,6-trien-3-yl]oxyethanamine
CID 144002985

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine?
The IUPAC name of 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine (CID 139420776) is 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine.
What is the SMILES notation for 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine?
The canonical SMILES for 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine is COC1=CC([N+](=O)[O-])=CCC=C1N1CCOCC1.
What is the InChIKey of 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine?
The InChIKey is RTPBSNVZMIYXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-12-9-10(14(15)16)3-2-4-11(12)13-5-7-18-8-6-13/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine?
4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine has a molecular weight of 252.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine is sourced from PubChem (CID 139420776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).