(6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine

C7H11N3O3 — CID 175005355

IUPAC(6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine
SMILESCOC1([N+](=O)[O-])C=CC=CC1NN
InChIInChI=1S/C7H11N3O3/c1-13-7(10(11)12)5-3-2-4-6(7)9-8/h2-6,9H,8H2,1H3
InChIKeyXDGFYUBCALBKEC-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.44
Rot. Bonds3

About (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine

(6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine (PubChem CID 175005355) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine.

Molecular Properties

Compound Name(6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine
PubChem CID175005355
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name(6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine
SMILESCOC1([N+](=O)[O-])C=CC=CC1NN
InChIInChI=1S/C7H11N3O3/c1-13-7(10(11)12)5-3-2-4-6(7)9-8/h2-6,9H,8H2,1H3
InChIKeyXDGFYUBCALBKEC-UHFFFAOYSA-N
XLogP-0.44
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine?
The IUPAC name of (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine (CID 175005355) is (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine.
What is the SMILES notation for (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine?
The canonical SMILES for (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine is COC1([N+](=O)[O-])C=CC=CC1NN.
What is the InChIKey of (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine?
The InChIKey is XDGFYUBCALBKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-13-7(10(11)12)5-3-2-4-6(7)9-8/h2-6,9H,8H2,1H3.
What are the key properties of (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine?
(6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine has a molecular weight of 185.18 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-6-nitrocyclohexa-2,4-dien-1-yl)hydrazine is sourced from PubChem (CID 175005355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).