N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide

C12H13IN2O3 — CID 78983279

IUPACN-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C12H13IN2O3/c1-3-7-14(4-2)12(16)10-8-9(15(17)18)5-6-11(10)13/h3,5-6,8H,1,4,7H2,2H3
InChIKeyIKABCUUYVXWAPE-UHFFFAOYSA-N
MW360.15 g/mol
LogP2.85
Rot. Bonds5

About N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide

N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide (PubChem CID 78983279) has the molecular formula C12H13IN2O3 and a molecular weight of 360.15 g/mol. Its IUPAC name is N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide
PubChem CID78983279
Molecular FormulaC12H13IN2O3
Molecular Weight360.15 g/mol
Exact Mass360.00
IUPAC NameN-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C12H13IN2O3/c1-3-7-14(4-2)12(16)10-8-9(15(17)18)5-6-11(10)13/h3,5-6,8H,1,4,7H2,2H3
InChIKeyIKABCUUYVXWAPE-UHFFFAOYSA-N
XLogP2.85
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
CID 61073740
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
N-(2,2-difluoroethyl)-2-iodo-N-methyl-5-nitrobenzamide
CID 115611523
2-iodo-5-nitrobenzoic acid
CID 3848745
N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 63286091
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 60793265
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990123
N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 61409955
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide (CID 78983279) is N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide is C=CCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide?
The InChIKey is IKABCUUYVXWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O3/c1-3-7-14(4-2)12(16)10-8-9(15(17)18)5-6-11(10)13/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide?
N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide has a molecular weight of 360.15 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 78983279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).