(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride

C4H6ClN3O3 — CID 136611783

IUPAC(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(=C(\N)OC)[N+](=O)[O-]
InChIInChI=1S/C4H6ClN3O3/c1-11-4(7)2(3(5)6)8(9)10/h6H,7H2,1H3/b4-2-,6-3-
InChIKeyUUTDOJUHGIPEFZ-ZUMAWFIWSA-N
MW179.56 g/mol
LogP0.25
Rot. Bonds3

About (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride

(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride (PubChem CID 136611783) has the molecular formula C4H6ClN3O3 and a molecular weight of 179.56 g/mol. Its IUPAC name is (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride
PubChem CID136611783
Molecular FormulaC4H6ClN3O3
Molecular Weight179.56 g/mol
Exact Mass179.01
IUPAC Name(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(=C(\N)OC)[N+](=O)[O-]
InChIInChI=1S/C4H6ClN3O3/c1-11-4(7)2(3(5)6)8(9)10/h6H,7H2,1H3/b4-2-,6-3-
InChIKeyUUTDOJUHGIPEFZ-ZUMAWFIWSA-N
XLogP0.25
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.56
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-N-oxido-N-oxomethanimidamide
CID 54476770
(Z)-3-chloro-3-hydrazinyl-2-methoxyprop-2-enimidoyl chloride
CID 137287186
1-nitroethanimine
CID 54158786
1-[oxido(oxo)(15N)(15N)azaniumyl]guanidine
CID 135467050
(E)-4-methoxy-3-nitro-4-oxobut-2-en-2-olate
CID 54676506
3-imino-1-nitroprop-1-ene-1,2-diamine
CID 173484324
methyl 2-chloro-2-oxoethanimidate
CID 88665877
methyl nitrate
CID 11724
[amino(carbamimidoyloxy)methylidene]azanium nitrate
CID 90476435
(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-trien-2-amine
CID 121279012
1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene
CID 131843930
4-amino-2-methoxy-5-nitrobenzenecarboximidamide
CID 163366548

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride?
The IUPAC name of (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride (CID 136611783) is (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride.
What is the SMILES notation for (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride?
The canonical SMILES for (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride is [H]/N=C(Cl)/C(=C(\N)OC)[N+](=O)[O-].
What is the InChIKey of (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride?
The InChIKey is UUTDOJUHGIPEFZ-ZUMAWFIWSA-N. The full InChI is InChI=1S/C4H6ClN3O3/c1-11-4(7)2(3(5)6)8(9)10/h6H,7H2,1H3/b4-2-,6-3-.
What are the key properties of (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride?
(Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride has a molecular weight of 179.56 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-methoxy-2-nitroprop-2-enimidoyl chloride is sourced from PubChem (CID 136611783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).