4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline

C12H15BrN2O4 — CID 133459032

IUPAC4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
SMILESCC1(CCNc2ccc(Br)cc2[N+](=O)[O-])OCCO1
InChIInChI=1S/C12H15BrN2O4/c1-12(18-6-7-19-12)4-5-14-10-3-2-9(13)8-11(10)15(16)17/h2-3,8,14H,4-7H2,1H3
InChIKeyDMHQVZKKFWYHBV-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.92
Rot. Bonds5

About 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline

4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline (PubChem CID 133459032) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
PubChem CID133459032
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
SMILESCC1(CCNc2ccc(Br)cc2[N+](=O)[O-])OCCO1
InChIInChI=1S/C12H15BrN2O4/c1-12(18-6-7-19-12)4-5-14-10-3-2-9(13)8-11(10)15(16)17/h2-3,8,14H,4-7H2,1H3
InChIKeyDMHQVZKKFWYHBV-UHFFFAOYSA-N
XLogP2.92
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.92
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-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459089
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline (CID 133459032) is 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline is CC1(CCNc2ccc(Br)cc2[N+](=O)[O-])OCCO1.
What is the InChIKey of 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline?
The InChIKey is DMHQVZKKFWYHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-12(18-6-7-19-12)4-5-14-10-3-2-9(13)8-11(10)15(16)17/h2-3,8,14H,4-7H2,1H3.
What are the key properties of 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline?
4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline has a molecular weight of 331.17 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 133459032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).