dimethyl-[1-(4-nitroanilino)propylidene]azanium

C11H16N3O2+ — CID 21440501

IUPACdimethyl-[1-(4-nitroanilino)propylidene]azanium
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1)=[N+](C)C
InChIInChI=1S/C11H15N3O2/c1-4-11(13(2)3)12-9-5-7-10(8-6-9)14(15)16/h5-8H,4H2,1-3H3/p+1
InChIKeyHQOAXGNEDSQDEE-UHFFFAOYSA-O
MW222.27 g/mol
LogP2.09
Rot. Bonds3

About dimethyl-[1-(4-nitroanilino)propylidene]azanium

dimethyl-[1-(4-nitroanilino)propylidene]azanium (PubChem CID 21440501) has the molecular formula C11H16N3O2+ and a molecular weight of 222.27 g/mol. Its IUPAC name is dimethyl-[1-(4-nitroanilino)propylidene]azanium.

Molecular Properties

Compound Namedimethyl-[1-(4-nitroanilino)propylidene]azanium
PubChem CID21440501
Molecular FormulaC11H16N3O2+
Molecular Weight222.27 g/mol
Exact Mass222.12
IUPAC Namedimethyl-[1-(4-nitroanilino)propylidene]azanium
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1)=[N+](C)C
InChIInChI=1S/C11H15N3O2/c1-4-11(13(2)3)12-9-5-7-10(8-6-9)14(15)16/h5-8H,4H2,1-3H3/p+1
InChIKeyHQOAXGNEDSQDEE-UHFFFAOYSA-O
XLogP2.09
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-(4-nitrophenyl)hexadecanamide
CID 14087849
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
N-(4-nitrophenyl)tridecanamide
CID 86103066
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
butyl N-(4-nitrophenyl)carbamate
CID 522878

Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-(4-nitroanilino)propylidene]azanium?
The IUPAC name of dimethyl-[1-(4-nitroanilino)propylidene]azanium (CID 21440501) is dimethyl-[1-(4-nitroanilino)propylidene]azanium.
What is the SMILES notation for dimethyl-[1-(4-nitroanilino)propylidene]azanium?
The canonical SMILES for dimethyl-[1-(4-nitroanilino)propylidene]azanium is CCC(Nc1ccc([N+](=O)[O-])cc1)=[N+](C)C.
What is the InChIKey of dimethyl-[1-(4-nitroanilino)propylidene]azanium?
The InChIKey is HQOAXGNEDSQDEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N3O2/c1-4-11(13(2)3)12-9-5-7-10(8-6-9)14(15)16/h5-8H,4H2,1-3H3/p+1.
What are the key properties of dimethyl-[1-(4-nitroanilino)propylidene]azanium?
dimethyl-[1-(4-nitroanilino)propylidene]azanium has a molecular weight of 222.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-(4-nitroanilino)propylidene]azanium is sourced from PubChem (CID 21440501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).