N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide

C17H12BrClN2O4 — CID 90576492

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H12BrClN2O4/c18-12-4-3-5-14(10-12)25-9-2-1-8-20-17(22)15-11-13(21(23)24)6-7-16(15)19/h3-7,10-11H,8-9H2,(H,20,22)
InChIKeyMRYABLFEJUPFDO-UHFFFAOYSA-N
MW423.65 g/mol
LogP3.82
Rot. Bonds5

About N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide

N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide (PubChem CID 90576492) has the molecular formula C17H12BrClN2O4 and a molecular weight of 423.65 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide
PubChem CID90576492
Molecular FormulaC17H12BrClN2O4
Molecular Weight423.65 g/mol
Exact Mass421.97
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H12BrClN2O4/c18-12-4-3-5-14(10-12)25-9-2-1-8-20-17(22)15-11-13(21(23)24)6-7-16(15)19/h3-7,10-11H,8-9H2,(H,20,22)
InChIKeyMRYABLFEJUPFDO-UHFFFAOYSA-N
XLogP3.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
CID 90548962
2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide
CID 139950417
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
CID 90576568
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
CID 139950398

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide (CID 90576492) is N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide is O=C(NCC#CCOc1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide?
The InChIKey is MRYABLFEJUPFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O4/c18-12-4-3-5-14(10-12)25-9-2-1-8-20-17(22)15-11-13(21(23)24)6-7-16(15)19/h3-7,10-11H,8-9H2,(H,20,22).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide has a molecular weight of 423.65 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 90576492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).