N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide

C17H17N3O3 — CID 132523078

IUPACN-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
SMILESCCCCN1C(=O)c2cccc3c(N(C)N=O)ccc(c23)C1=O
InChIInChI=1S/C17H17N3O3/c1-3-4-10-20-16(21)12-7-5-6-11-14(19(2)18-23)9-8-13(15(11)12)17(20)22/h5-9H,3-4,10H2,1-2H3
InChIKeyFIPVPNIGLFAHSL-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.35
Rot. Bonds5

About N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide

N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide (PubChem CID 132523078) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide.

Molecular Properties

Compound NameN-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
PubChem CID132523078
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
SMILESCCCCN1C(=O)c2cccc3c(N(C)N=O)ccc(c23)C1=O
InChIInChI=1S/C17H17N3O3/c1-3-4-10-20-16(21)12-7-5-6-11-14(19(2)18-23)9-8-13(15(11)12)17(20)22/h5-9H,3-4,10H2,1-2H3
InChIKeyFIPVPNIGLFAHSL-UHFFFAOYSA-N
XLogP3.35
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione
CID 154730932
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
CID 102353229
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
CID 142469191
2-(2-azidoethyl)-6-(dimethylamino)benzo[de]isoquinoline-1,3-dione
CID 102499786
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
CID 164520011
16-hexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 12696056
2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 102398867

Frequently Asked Questions

What is the IUPAC name of N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide?
The IUPAC name of N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide (CID 132523078) is N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide.
What is the SMILES notation for N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide?
The canonical SMILES for N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide is CCCCN1C(=O)c2cccc3c(N(C)N=O)ccc(c23)C1=O.
What is the InChIKey of N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide?
The InChIKey is FIPVPNIGLFAHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-4-10-20-16(21)12-7-5-6-11-14(19(2)18-23)9-8-13(15(11)12)17(20)22/h5-9H,3-4,10H2,1-2H3.
What are the key properties of N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide?
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide has a molecular weight of 311.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide is sourced from PubChem (CID 132523078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).