N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline

C13H18N2O4S — CID 122132245

IUPACN-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18N2O4S/c1-10-8-12(15(16)17)2-3-13(10)14-9-11-4-6-20(18,19)7-5-11/h2-3,8,11,14H,4-7,9H2,1H3
InChIKeyOUNOOAFABKYGAC-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.14
Rot. Bonds4

About N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline

N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline (PubChem CID 122132245) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline
PubChem CID122132245
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18N2O4S/c1-10-8-12(15(16)17)2-3-13(10)14-9-11-4-6-20(18,19)7-5-11/h2-3,8,11,14H,4-7,9H2,1H3
InChIKeyOUNOOAFABKYGAC-UHFFFAOYSA-N
XLogP2.14
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-methyl-N-[(4-methylcyclohexyl)methyl]-4-nitroaniline
CID 55224775
2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79708090
1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
CID 62507452
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
CID 102605042
N-(4-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719897
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
CID 103269379
2-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline (CID 122132245) is N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is OUNOOAFABKYGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-8-12(15(16)17)2-3-13(10)14-9-11-4-6-20(18,19)7-5-11/h2-3,8,11,14H,4-7,9H2,1H3.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline?
N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 298.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 122132245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).