N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide

C13H14IN3O3 — CID 61040915

IUPACN-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H14IN3O3/c1-9(2)16(7-3-6-15)13(18)11-8-10(17(19)20)4-5-12(11)14/h4-5,8-9H,3,7H2,1-2H3
InChIKeyXILDMQKQIRGKRB-UHFFFAOYSA-N
MW387.18 g/mol
LogP2.96
Rot. Bonds5

About N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide

N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide (PubChem CID 61040915) has the molecular formula C13H14IN3O3 and a molecular weight of 387.18 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
PubChem CID61040915
Molecular FormulaC13H14IN3O3
Molecular Weight387.18 g/mol
Exact Mass387.01
IUPAC NameN-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H14IN3O3/c1-9(2)16(7-3-6-15)13(18)11-8-10(17(19)20)4-5-12(11)14/h4-5,8-9H,3,7H2,1-2H3
InChIKeyXILDMQKQIRGKRB-UHFFFAOYSA-N
XLogP2.96
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 63286091
N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 60793265
N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
CID 102741601
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide
CID 115936674
N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide
CID 63390779
2-fluoro-N-(2-methylpropyl)-5-nitro-N-propan-2-ylbenzamide
CID 61052359
N-(2,2-difluoroethyl)-2-iodo-N-methyl-5-nitrobenzamide
CID 115611523
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 60832066
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide (CID 61040915) is N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide is CC(C)N(CCC#N)C(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide?
The InChIKey is XILDMQKQIRGKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O3/c1-9(2)16(7-3-6-15)13(18)11-8-10(17(19)20)4-5-12(11)14/h4-5,8-9H,3,7H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide?
N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide has a molecular weight of 387.18 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 61040915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).