N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine

C9H14N2O2 — CID 69020192

IUPACN,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine
SMILESCN(C)CC1([N+](=O)[O-])C=CCC=C1
InChIInChI=1S/C9H14N2O2/c1-10(2)8-9(11(12)13)6-4-3-5-7-9/h4-7H,3,8H2,1-2H3
InChIKeyTXOXBYQMISLPTL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.08
Rot. Bonds3

About N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine

N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine (PubChem CID 69020192) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine
PubChem CID69020192
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC NameN,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine
SMILESCN(C)CC1([N+](=O)[O-])C=CCC=C1
InChIInChI=1S/C9H14N2O2/c1-10(2)8-9(11(12)13)6-4-3-5-7-9/h4-7H,3,8H2,1-2H3
InChIKeyTXOXBYQMISLPTL-UHFFFAOYSA-N
XLogP1.08
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine?
The IUPAC name of N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine (CID 69020192) is N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine.
What is the SMILES notation for N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine?
The canonical SMILES for N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine is CN(C)CC1([N+](=O)[O-])C=CCC=C1.
What is the InChIKey of N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine?
The InChIKey is TXOXBYQMISLPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-10(2)8-9(11(12)13)6-4-3-5-7-9/h4-7H,3,8H2,1-2H3.
What are the key properties of N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine?
N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine has a molecular weight of 182.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(1-nitrocyclohexa-2,5-dien-1-yl)methanamine is sourced from PubChem (CID 69020192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).