N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide

C13H16I2N4O6 — CID 11157455

IUPACN-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide
SMILESO=C(CCO)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCI)CCI
InChIInChI=1S/C13H16I2N4O6/c14-2-4-17(5-3-15)13-10(16-12(21)1-6-20)7-9(18(22)23)8-11(13)19(24)25/h7-8,20H,1-6H2,(H,16,21)
InChIKeyNNTKBKQLZFPRGT-UHFFFAOYSA-N
MW578.10 g/mol
LogP2.50
Rot. Bonds10

About N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide

N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide (PubChem CID 11157455) has the molecular formula C13H16I2N4O6 and a molecular weight of 578.10 g/mol. Its IUPAC name is N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide
PubChem CID11157455
Molecular FormulaC13H16I2N4O6
Molecular Weight578.10 g/mol
Exact Mass577.92
IUPAC NameN-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide
SMILESO=C(CCO)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCI)CCI
InChIInChI=1S/C13H16I2N4O6/c14-2-4-17(5-3-15)13-10(16-12(21)1-6-20)7-9(18(22)23)8-11(13)19(24)25/h7-8,20H,1-6H2,(H,16,21)
InChIKeyNNTKBKQLZFPRGT-UHFFFAOYSA-N
XLogP2.50
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.10
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide 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

10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide
CID 58492718
2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 87559682
2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
N-(2-chloro-5-nitrophenyl)-4-hydroxybutanamide
CID 79200872
3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 75405381
2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 87578459
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845
tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate
CID 86641737
N-(2-chloro-4-nitrophenyl)-4-hydroxybutanamide
CID 79200065
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
2,4,6-trinitrobenzoic acid
CID 8518
3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 111423401

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide?
The IUPAC name of N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide (CID 11157455) is N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide.
What is the SMILES notation for N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide?
The canonical SMILES for N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide is O=C(CCO)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCI)CCI.
What is the InChIKey of N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide?
The InChIKey is NNTKBKQLZFPRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I2N4O6/c14-2-4-17(5-3-15)13-10(16-12(21)1-6-20)7-9(18(22)23)8-11(13)19(24)25/h7-8,20H,1-6H2,(H,16,21).
What are the key properties of N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide?
N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide has a molecular weight of 578.10 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-iodoethyl)amino]-3,5-dinitrophenyl]-3-hydroxypropanamide is sourced from PubChem (CID 11157455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).