1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol

C6H7ClN2O3 — CID 19897289

IUPAC1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol
SMILESNC1(O)CC=C(Cl)C=C1[N+](=O)[O-]
InChIInChI=1S/C6H7ClN2O3/c7-4-1-2-6(8,10)5(3-4)9(11)12/h1,3,10H,2,8H2
InChIKeyVCWUWAHNKRTIJE-UHFFFAOYSA-N
MW190.59 g/mol
LogP0.32
Rot. Bonds1

About 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol

1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 19897289) has the molecular formula C6H7ClN2O3 and a molecular weight of 190.59 g/mol. Its IUPAC name is 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol
PubChem CID19897289
Molecular FormulaC6H7ClN2O3
Molecular Weight190.59 g/mol
Exact Mass190.01
IUPAC Name1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol
SMILESNC1(O)CC=C(Cl)C=C1[N+](=O)[O-]
InChIInChI=1S/C6H7ClN2O3/c7-4-1-2-6(8,10)5(3-4)9(11)12/h1,3,10H,2,8H2
InChIKeyVCWUWAHNKRTIJE-UHFFFAOYSA-N
XLogP0.32
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.59
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol (CID 19897289) is 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol is NC1(O)CC=C(Cl)C=C1[N+](=O)[O-].
What is the InChIKey of 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is VCWUWAHNKRTIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O3/c7-4-1-2-6(8,10)5(3-4)9(11)12/h1,3,10H,2,8H2.
What are the key properties of 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol?
1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 190.59 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-chloro-2-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 19897289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).