5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline

C12H15ClN2O4 — CID 115555745

IUPAC5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC1COCCO1
InChIInChI=1S/C12H15ClN2O4/c1-8-4-12(15(16)17)10(13)5-11(8)14-6-9-7-18-2-3-19-9/h4-5,9,14H,2-3,6-7H2,1H3
InChIKeyXBTUNSQLKCUQOX-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.38
Rot. Bonds4

About 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline

5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline (PubChem CID 115555745) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline
PubChem CID115555745
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC1COCCO1
InChIInChI=1S/C12H15ClN2O4/c1-8-4-12(15(16)17)10(13)5-11(8)14-6-9-7-18-2-3-19-9/h4-5,9,14H,2-3,6-7H2,1H3
InChIKeyXBTUNSQLKCUQOX-UHFFFAOYSA-N
XLogP2.38
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.38
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'}

Analyze 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
CID 104667823
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-2-methyl-N-[(2-methylcyclopentyl)methyl]-4-nitroaniline
CID 107419302
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
CID 115555993
N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
CID 104668013
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline (CID 115555745) is 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCC1COCCO1.
What is the InChIKey of 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline?
The InChIKey is XBTUNSQLKCUQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-8-4-12(15(16)17)10(13)5-11(8)14-6-9-7-18-2-3-19-9/h4-5,9,14H,2-3,6-7H2,1H3.
What are the key properties of 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline?
5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline has a molecular weight of 286.72 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 115555745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).