(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine

C10H13NO — CID 144718973

IUPAC(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine
SMILESC=C(C)O/N=C1/C=CCC=CC1
InChIInChI=1S/C10H13NO/c1-9(2)12-11-10-7-5-3-4-6-8-10/h3,5-6,8H,1,4,7H2,2H3/b11-10+
InChIKeyOPQWKWXDDDJJRI-ZHACJKMWSA-N
MW163.22 g/mol
LogP2.80
Rot. Bonds2

About (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine

(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine (PubChem CID 144718973) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine.

Molecular Properties

Compound Name(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine
PubChem CID144718973
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine
SMILESC=C(C)O/N=C1/C=CCC=CC1
InChIInChI=1S/C10H13NO/c1-9(2)12-11-10-7-5-3-4-6-8-10/h3,5-6,8H,1,4,7H2,2H3/b11-10+
InChIKeyOPQWKWXDDDJJRI-ZHACJKMWSA-N
XLogP2.80
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(E)-hex-4-en-3-ylidene]hydroxylamine
CID 44450368
3-Hepten-2-one, O-methyloxime
CID 9601360
4-Hexen-3-one, O-methyloxime
CID 9601753
4-Hexen-2-one, O-methyloxime
CID 9602608
(E)-N-propan-2-yloxycyclopent-2-en-1-imine
CID 59497709
3,6-dimethyl-4H-oxazine
CID 142993482
3,6-dimethyl-4H-oxazine;ethane
CID 143399688
ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine
CID 144718972
(Z,Z)-N-methoxyhept-3-en-2-imine
CID 172956625
3-Hepten-2-one O-methyl oxime
CID 534366
4-Hexen-2-one O-methyl oxime
CID 573892
(Z,E)-N-methoxyhept-3-en-2-imine
CID 5362653

Frequently Asked Questions

What is the IUPAC name of (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine?
The IUPAC name of (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine (CID 144718973) is (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine.
What is the SMILES notation for (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine?
The canonical SMILES for (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine is C=C(C)O/N=C1/C=CCC=CC1.
What is the InChIKey of (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine?
The InChIKey is OPQWKWXDDDJJRI-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H13NO/c1-9(2)12-11-10-7-5-3-4-6-8-10/h3,5-6,8H,1,4,7H2,2H3/b11-10+.
What are the key properties of (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine?
(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine has a molecular weight of 163.22 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine is sourced from PubChem (CID 144718973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).