N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine

C7H10N2O2 — CID 118311568

IUPACN-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine
SMILESCNCC1=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C7H10N2O2/c1-8-5-6-2-3-7(4-6)9(10)11/h2-3,8H,4-5H2,1H3
InChIKeyGGLDHAPDHLPAFW-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.70
Rot. Bonds3

About N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine

N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine (PubChem CID 118311568) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine
PubChem CID118311568
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC NameN-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine
SMILESCNCC1=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C7H10N2O2/c1-8-5-6-2-3-7(4-6)9(10)11/h2-3,8H,4-5H2,1H3
InChIKeyGGLDHAPDHLPAFW-UHFFFAOYSA-N
XLogP0.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine?
The IUPAC name of N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine (CID 118311568) is N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine.
What is the SMILES notation for N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine?
The canonical SMILES for N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine is CNCC1=CC=C([N+](=O)[O-])C1.
What is the InChIKey of N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine?
The InChIKey is GGLDHAPDHLPAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-8-5-6-2-3-7(4-6)9(10)11/h2-3,8H,4-5H2,1H3.
What are the key properties of N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine?
N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine has a molecular weight of 154.17 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 118311568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).