10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide

C20H28Br2N4O7 — CID 58492718

IUPAC10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide
SMILESO=C(CCCCCCCCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr)NO
InChIInChI=1S/C20H28Br2N4O7/c21-9-11-24(12-10-22)20-16(13-15(25(30)31)14-17(20)26(32)33)18(27)7-5-3-1-2-4-6-8-19(28)23-29/h13-14,29H,1-12H2,(H,23,28)
InChIKeyJSLMGWZZNLLBHL-UHFFFAOYSA-N
MW596.27 g/mol
LogP4.91
Rot. Bonds17

About 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide

10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide (PubChem CID 58492718) has the molecular formula C20H28Br2N4O7 and a molecular weight of 596.27 g/mol. Its IUPAC name is 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide.

Molecular Properties

Compound Name10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide
PubChem CID58492718
Molecular FormulaC20H28Br2N4O7
Molecular Weight596.27 g/mol
Exact Mass594.03
IUPAC Name10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide
SMILESO=C(CCCCCCCCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr)NO
InChIInChI=1S/C20H28Br2N4O7/c21-9-11-24(12-10-22)20-16(13-15(25(30)31)14-17(20)26(32)33)18(27)7-5-3-1-2-4-6-8-19(28)23-29/h13-14,29H,1-12H2,(H,23,28)
InChIKeyJSLMGWZZNLLBHL-UHFFFAOYSA-N
XLogP4.91
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.27
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
CID 158022128
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide
CID 11157455
2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
CID 25056553
2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate
CID 162657725
2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 87559682
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
5-bromo-N-(2-bromo-5-nitrophenyl)pentanamide
CID 114014927
20-bromo-N-hydroxyicosanamide
CID 87683991
2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 87578459

Frequently Asked Questions

What is the IUPAC name of 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide?
The IUPAC name of 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide (CID 58492718) is 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide.
What is the SMILES notation for 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide?
The canonical SMILES for 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide is O=C(CCCCCCCCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr)NO.
What is the InChIKey of 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide?
The InChIKey is JSLMGWZZNLLBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Br2N4O7/c21-9-11-24(12-10-22)20-16(13-15(25(30)31)14-17(20)26(32)33)18(27)7-5-3-1-2-4-6-8-19(28)23-29/h13-14,29H,1-12H2,(H,23,28).
What are the key properties of 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide?
10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide has a molecular weight of 596.27 g/mol, XLogP of 4.91, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide is sourced from PubChem (CID 58492718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).