4-diazo-3-propoxycyclohex-2-en-1-imine

C9H13N3O — CID 57309972

IUPAC4-diazo-3-propoxycyclohex-2-en-1-imine
SMILES[H]/N=C1/C=C(OCCC)C(=[N+]=[N-])CC1
InChIInChI=1S/C9H13N3O/c1-2-5-13-9-6-7(10)3-4-8(9)12-11/h6,10H,2-5H2,1H3/b10-7+
InChIKeyQBROKFMHDRKVHS-JXMROGBWSA-N
MW179.22 g/mol
LogP1.78
Rot. Bonds3

About 4-diazo-3-propoxycyclohex-2-en-1-imine

4-diazo-3-propoxycyclohex-2-en-1-imine (PubChem CID 57309972) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-diazo-3-propoxycyclohex-2-en-1-imine.

Molecular Properties

Compound Name4-diazo-3-propoxycyclohex-2-en-1-imine
PubChem CID57309972
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name4-diazo-3-propoxycyclohex-2-en-1-imine
SMILES[H]/N=C1/C=C(OCCC)C(=[N+]=[N-])CC1
InChIInChI=1S/C9H13N3O/c1-2-5-13-9-6-7(10)3-4-8(9)12-11/h6,10H,2-5H2,1H3/b10-7+
InChIKeyQBROKFMHDRKVHS-JXMROGBWSA-N
XLogP1.78
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine
CID 56995460
4-Diazo-3-ethoxycyclohex-2-en-1-imine
CID 57059126
4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine
CID 57295708
4-Diazo-3-methoxycyclohex-2-en-1-imine
CID 91282468
2-Methoxycyclohex-2-en-1-imine
CID 123417114
2,5-Diethoxycyclohex-2-en-1-imine
CID 123422568
3-Methoxycyclohept-3-ene-1,2-diimine
CID 123698330
2-Hexoxycyclohexa-2,5-diene-1,4-diimine
CID 142593393
Ethane;3-ethoxycyclohex-2-en-1-imine
CID 144878388
3-Ethoxycyclohex-2-en-1-imine
CID 144878389
4-Methoxycyclohex-3-ene-1,2-diimine
CID 145321311

Frequently Asked Questions

What is the IUPAC name of 4-diazo-3-propoxycyclohex-2-en-1-imine?
The IUPAC name of 4-diazo-3-propoxycyclohex-2-en-1-imine (CID 57309972) is 4-diazo-3-propoxycyclohex-2-en-1-imine.
What is the SMILES notation for 4-diazo-3-propoxycyclohex-2-en-1-imine?
The canonical SMILES for 4-diazo-3-propoxycyclohex-2-en-1-imine is [H]/N=C1/C=C(OCCC)C(=[N+]=[N-])CC1.
What is the InChIKey of 4-diazo-3-propoxycyclohex-2-en-1-imine?
The InChIKey is QBROKFMHDRKVHS-JXMROGBWSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-5-13-9-6-7(10)3-4-8(9)12-11/h6,10H,2-5H2,1H3/b10-7+.
What are the key properties of 4-diazo-3-propoxycyclohex-2-en-1-imine?
4-diazo-3-propoxycyclohex-2-en-1-imine has a molecular weight of 179.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-3-propoxycyclohex-2-en-1-imine is sourced from PubChem (CID 57309972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).