ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate

C14H23BrN2O4 — CID 142039549

IUPACethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
SMILESCC.CC.COC(=O)CCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4.2C2H6/c1-17-10(14)4-5-12-8-3-2-7(11)6-9(8)13(15)16;2*1-2/h2-3,6,12H,4-5H2,1H3;2*1-2H3
InChIKeyNRGRHDVLNVPOHI-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.38
Rot. Bonds5

About ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate

ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate (PubChem CID 142039549) has the molecular formula C14H23BrN2O4 and a molecular weight of 363.25 g/mol. Its IUPAC name is ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate.

Molecular Properties

Compound Nameethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
PubChem CID142039549
Molecular FormulaC14H23BrN2O4
Molecular Weight363.25 g/mol
Exact Mass362.08
IUPAC Nameethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
SMILESCC.CC.COC(=O)CCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4.2C2H6/c1-17-10(14)4-5-12-8-3-2-7(11)6-9(8)13(15)16;2*1-2/h2-3,6,12H,4-5H2,1H3;2*1-2H3
InChIKeyNRGRHDVLNVPOHI-UHFFFAOYSA-N
XLogP4.38
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.38
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'}

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Related Compounds

methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 55130087
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate?
The IUPAC name of ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate (CID 142039549) is ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate.
What is the SMILES notation for ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate?
The canonical SMILES for ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate is CC.CC.COC(=O)CCNc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate?
The InChIKey is NRGRHDVLNVPOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4.2C2H6/c1-17-10(14)4-5-12-8-3-2-7(11)6-9(8)13(15)16;2*1-2/h2-3,6,12H,4-5H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate?
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate has a molecular weight of 363.25 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate is sourced from PubChem (CID 142039549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).