N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide

C17H19N3O3 — CID 4267688

IUPACN-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide
SMILESCN(N=O)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19N3O3/c1-20(19-23)15-14(18-11-7-3-2-4-8-11)16(21)12-9-5-6-10-13(12)17(15)22/h5-6,9-11,18H,2-4,7-8H2,1H3
InChIKeyQKVXPISYSQXMSA-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.81
Rot. Bonds4

About N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide

N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide (PubChem CID 4267688) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide
PubChem CID4267688
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide
SMILESCN(N=O)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19N3O3/c1-20(19-23)15-14(18-11-7-3-2-4-8-11)16(21)12-9-5-6-10-13(12)17(15)22/h5-6,9-11,18H,2-4,7-8H2,1H3
InChIKeyQKVXPISYSQXMSA-UHFFFAOYSA-N
XLogP2.81
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide?
The IUPAC name of N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide (CID 4267688) is N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide.
What is the SMILES notation for N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide?
The canonical SMILES for N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide is CN(N=O)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide?
The InChIKey is QKVXPISYSQXMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20(19-23)15-14(18-11-7-3-2-4-8-11)16(21)12-9-5-6-10-13(12)17(15)22/h5-6,9-11,18H,2-4,7-8H2,1H3.
What are the key properties of N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide?
N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide has a molecular weight of 313.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide is sourced from PubChem (CID 4267688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).